GENERAL INFO
Title:
/C60ACET/OPTFREQ A3
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/920
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 40 H 34 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:
-2798.09478919
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2564
4.9418
2.0527
5.3573
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-271.1411
-278.2615
-279.2479
0.2263
-0.7956
-0.8300
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2798.09478919
Eh
Zero-point correction
0.610624
Eh
Thermal correction to Energy
0.652981
Eh
Thermal correction to Enthalpy
0.653925
Eh
Thermal correction to Gibbs Free Energy
0.534613
Eh
Sum of electronic and zero-point Energies
-2797.484165
Eh
Sum of electronic and thermal Energies
-2797.441808
Eh
Sum of electronic and thermal Enthalpies
-2797.440864
Eh
Sum of electronic and thermal Free Energies
-2797.560176
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3503
22.0397
27.5235
38.9506
40.7193
47.5434
52.6001
56.9002
62.0399
65.3331
69.0680
73.6377
77.5957
83.1159
95.1444
98.9847
103.2323
105.5902
110.8462
115.5946
124.7252
133.4670
147.0343
151.6932
167.4085
186.7235
190.7845
194.9719
205.4377
209.1440
215.5271
229.6452
232.5512
237.8915
246.7527
254.4923
255.8773
261.2998
264.2273
266.8916
271.3729
273.7658
281.3343
371.3920
405.2767
406.7552
412.1958
414.1810
416.2845
421.1310
424.6421
430.1205
433.0896
436.6868
454.1369
461.9012
465.9424
476.2960
494.7813
509.4677
517.0559
523.6680
528.6319
537.2423
626.3645
627.3748
628.3467
629.0563
629.9956
631.3235
658.5898
665.1782
690.1010
694.6705
700.1963
704.1066
705.4581
707.9587
710.6454
713.7016
714.0043
716.8172
717.5954
720.8020
722.5349
735.3359
743.5600
753.1876
759.7297
761.5967
766.1650
767.8110
768.6334
769.5554
802.9641
852.4642
861.1839
866.1767
871.5294
873.1974
874.1160
877.5223
929.9608
941.4582
950.4226
952.3304
956.4860
957.3140
985.9817
993.2020
998.9156
1000.8820
1002.4647
1004.8088
1006.7714
1010.5970
1011.0720
1012.3159
1012.6185
1013.2550
1014.3345
1016.8556
1019.6414
1020.7867
1026.8221
1033.4659
1047.9482
1048.4347
1049.0124
1049.5346
1050.5207
1051.8345
1099.8528
1100.3496
1103.3885
1105.4650
1106.5274
1107.0830
1109.9089
1110.4110
1110.6026
1113.0672
1113.5248
1116.5524
1179.8602
1181.0618
1181.4237
1181.5862
1182.1310
1182.5735
1205.6672
1212.3753
1213.8879
1214.8377
1217.6328
1219.8982
1315.6025
1317.0285
1320.7828
1328.2361
1328.5753
1331.3510
1353.4876
1356.5157
1357.6140
1357.9592
1361.1023
1362.6382
1458.4422
1459.0457
1459.8888
1464.0571
1465.5566
1467.0633
1507.4148
1510.6776
1511.6490
1512.7307
1513.8144
1514.6816
1620.0287
1620.3114
1621.0162
1623.5789
1624.7212
1625.1332
1637.7000
1638.2394
1639.1283
1639.7848
1641.0226
1641.8240
1752.2552
1928.8258
3164.4543
3165.4621
3167.8338
3169.0889
3170.3975
3170.6891
3171.2182
3171.8591
3178.6576
3180.1729
3181.4368
3182.7886
3183.2063
3183.8743
3188.9160
3190.7434
3194.3497
3194.4775
3195.6316
3196.8198
3197.7310
3198.4980
3201.1345
3203.2988
3206.4568
3207.0834
3209.5274
3210.4154
3213.0654
3230.6268
3248.4823
3310.7020
3377.3665
3460.2106
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2564
4.9417
2.0526
5.3572
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-271.1411
-278.2612
-279.2478
0.2264
-0.7956
-0.8300
Report data
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