GENERAL INFO
Title:
/ACET/OPTFREQ A4
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1021
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:
-2798.14319775
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2956
6.1673
3.2965
6.9992
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-264.8142
-291.3482
-271.7456
1.6961
3.9109
-5.6414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2798.14319775
Eh
Zero-point correction
0.615733
Eh
Thermal correction to Energy
0.656720
Eh
Thermal correction to Enthalpy
0.657664
Eh
Thermal correction to Gibbs Free Energy
0.539469
Eh
Sum of electronic and zero-point Energies
-2797.527465
Eh
Sum of electronic and thermal Energies
-2797.486478
Eh
Sum of electronic and thermal Enthalpies
-2797.485534
Eh
Sum of electronic and thermal Free Energies
-2797.603729
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1042
25.3192
31.8750
32.6391
37.3248
44.8718
48.5512
49.7003
56.6758
57.9731
62.4337
65.4431
67.4853
71.4566
77.4166
85.7408
93.7479
94.4637
100.6989
102.4236
108.9026
116.8040
133.2437
145.1960
151.6278
175.7352
200.7574
201.2174
207.4485
221.0568
229.8025
233.5658
251.9670
254.5798
255.1571
257.1924
274.5185
276.6521
306.9400
347.2248
388.6538
404.9277
408.0777
409.3427
409.9358
414.6298
417.7727
421.8136
424.3446
427.6819
439.8640
445.2607
458.5249
459.0190
492.7261
499.1823
502.1312
517.6004
521.0697
526.7471
533.8475
591.2796
626.9685
627.7031
627.8305
628.4328
629.1626
630.2960
655.6625
691.9452
693.0201
705.3318
706.2188
709.6155
710.4027
711.0239
712.4354
713.7252
715.7078
720.9541
724.2140
736.0021
756.6939
758.8270
762.6419
764.7586
769.0378
769.6075
782.0731
863.1152
863.9168
866.0237
873.2529
875.5149
879.5977
899.5158
918.0125
937.9463
941.3934
947.2779
951.8246
954.6752
956.6234
981.3850
991.3315
993.7608
997.4932
1001.3692
1004.5782
1006.8589
1010.6310
1010.9355
1011.6711
1011.9703
1012.4454
1013.0821
1013.3723
1014.7738
1021.1923
1021.8353
1023.3201
1023.6747
1046.9490
1048.1666
1048.7668
1049.8321
1050.1872
1051.1717
1091.5329
1104.5078
1105.5735
1105.9616
1106.6025
1107.6684
1108.7322
1109.0410
1110.9574
1112.2700
1112.4390
1115.0829
1115.6050
1122.1809
1181.0561
1181.6326
1181.8587
1181.9438
1182.1961
1182.7623
1208.8856
1212.6140
1213.6510
1214.9511
1216.1424
1218.0652
1238.5085
1314.9533
1317.7656
1323.7058
1326.2581
1327.3119
1327.6956
1327.9954
1353.9210
1357.3135
1358.2849
1358.3426
1359.3135
1361.0897
1458.1092
1459.2731
1462.6783
1463.5647
1464.1801
1464.6144
1509.4778
1511.0247
1512.0639
1512.2036
1513.4319
1514.5778
1578.5791
1619.2970
1620.3613
1622.8794
1623.4479
1623.9860
1624.4296
1624.6250
1637.1125
1638.1195
1638.7190
1639.2416
1640.2851
1640.9496
3104.3300
3120.3245
3148.0691
3150.4091
3167.5405
3167.9426
3168.2217
3169.5691
3170.5641
3171.1708
3171.2326
3177.9836
3179.4029
3181.4675
3181.9929
3182.7366
3183.7884
3184.9877
3189.6862
3190.1577
3192.5516
3192.8332
3193.7020
3196.6275
3198.2774
3199.3587
3199.8209
3202.4618
3203.1536
3205.5722
3207.0178
3207.3885
3210.0476
3210.2585
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3011
6.1942
3.2545
7.0036
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-264.8935
-291.3963
-271.6434
1.7055
3.9905
-5.3986
Report data
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