GENERAL INFO
Title:
/ACET/OPTFREQ A6
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1018
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 42 H 36 Cl 1 P 2 Rh 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2875.65058750
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6077
1.0544
5.1346
5.2769
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.6963
-288.0313
-297.6590
-2.0688
0.8602
1.8850
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2875.65058750
Eh
Zero-point correction
0.653573
Eh
Thermal correction to Energy
0.695157
Eh
Thermal correction to Enthalpy
0.696102
Eh
Thermal correction to Gibbs Free Energy
0.578768
Eh
Sum of electronic and zero-point Energies
-2874.997014
Eh
Sum of electronic and thermal Energies
-2874.955430
Eh
Sum of electronic and thermal Enthalpies
-2874.954486
Eh
Sum of electronic and thermal Free Energies
-2875.071820
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.4172
31.5078
37.6483
41.5746
45.8033
51.6629
55.8859
59.4650
59.9157
64.0381
67.3958
72.4479
74.6408
81.1655
83.2122
87.8436
92.7323
99.9096
111.6252
116.2922
123.1564
139.6051
144.4585
152.9759
155.1330
180.8804
196.4074
201.1678
220.9090
222.7275
230.9794
241.4512
241.9260
249.5362
252.7698
255.3432
258.2564
264.6632
277.1665
279.9016
290.8787
330.8642
405.7679
409.0333
413.1931
414.4541
416.5108
419.9128
427.6534
433.0067
434.9030
439.0320
446.9646
457.6969
464.4252
480.4658
497.6200
504.8108
524.1607
525.4154
528.0919
537.9688
580.0753
626.7432
628.1439
629.0405
629.7408
630.3082
630.8274
634.6804
647.4196
690.7401
695.0361
700.1966
708.2606
709.4640
712.5091
713.7006
714.7882
716.4608
718.5739
721.2255
729.3023
734.1602
757.4342
760.8310
763.1910
765.2553
767.3566
769.6048
839.3079
861.5329
869.0513
869.9319
874.5614
878.0215
879.6940
882.2772
912.8117
933.1383
936.0071
942.4299
943.8841
945.2745
952.2180
954.6669
961.6042
966.4161
971.0509
990.3240
997.2007
998.1054
1001.7538
1004.3623
1009.6859
1011.1064
1011.2135
1012.0734
1013.6235
1014.4902
1014.7047
1015.0960
1016.2092
1017.2815
1018.2553
1019.5810
1020.4169
1037.1963
1047.7590
1047.9337
1048.5912
1048.7006
1049.5874
1049.9664
1050.5242
1100.8470
1101.3940
1103.3508
1105.8932
1106.9250
1107.2170
1108.0603
1110.5720
1111.4612
1112.8210
1113.9010
1115.9396
1118.2957
1132.9562
1138.6533
1178.7468
1179.6923
1179.9969
1180.6691
1180.9341
1181.2107
1208.6724
1209.0977
1209.6794
1212.5538
1215.3990
1217.6352
1313.3342
1316.7660
1322.1182
1324.2544
1324.2784
1330.2734
1331.9020
1352.4612
1354.9845
1355.0357
1355.5264
1357.4235
1359.9438
1361.1335
1392.2996
1444.2587
1456.7839
1460.0883
1462.2045
1463.0754
1465.7337
1466.1150
1468.4965
1508.8083
1510.3177
1510.4160
1511.3605
1512.1946
1513.5928
1617.2333
1620.0519
1622.3819
1622.9975
1624.0326
1625.5983
1637.7129
1637.9862
1638.8932
1639.1550
1639.7432
1640.4018
1651.9497
3164.1448
3166.9201
3168.5096
3168.7673
3169.6917
3169.8942
3170.5842
3171.4471
3175.7684
3177.6042
3179.2116
3179.5430
3182.1466
3182.5008
3183.3684
3183.7877
3186.4521
3189.6829
3190.0080
3190.4726
3194.3110
3194.9707
3195.6188
3196.1591
3197.3778
3198.0312
3200.6635
3201.8279
3203.1434
3205.0240
3206.5288
3207.4550
3208.0114
3213.2299
3227.0088
3248.6748
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7170
0.7547
5.0261
5.1328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.1440
-288.4314
-296.3984
-1.7682
0.4058
2.0250
Report data
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