GENERAL INFO
Title:
000119169
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89226
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 28 Cl 1 N 1 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1671.08075353
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8004
-2.5829
1.8824
3.6682
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.3937
-190.6700
-180.0651
-4.4337
-1.3751
-7.7894
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1671.08076722
Eh
Zero-point correction
0.471457
Eh
Thermal correction to Energy
0.500182
Eh
Thermal correction to Enthalpy
0.501126
Eh
Thermal correction to Gibbs Free Energy
0.408799
Eh
Sum of electronic and zero-point Energies
-1670.609310
Eh
Sum of electronic and thermal Energies
-1670.580585
Eh
Sum of electronic and thermal Enthalpies
-1670.579641
Eh
Sum of electronic and thermal Free Energies
-1670.671969
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.0821
16.0556
19.9564
28.8524
39.1333
43.4509
49.8015
54.4959
55.8674
62.9962
71.7724
97.0616
109.6202
128.4385
138.7938
150.0806
157.4130
174.9105
193.8567
207.6846
217.3409
220.2072
234.2504
250.9914
280.1506
290.4911
310.5212
332.3937
350.2720
367.0019
368.2127
394.8598
398.9876
403.8655
412.4607
417.4327
432.4957
450.7681
477.5110
501.7625
517.1085
526.8898
541.6678
583.1630
596.0968
615.2006
624.2403
632.8127
643.1427
665.9130
698.4070
705.9449
728.6816
741.6920
761.2557
774.0530
783.0079
796.7156
807.2601
809.9367
814.5616
829.0753
839.5511
841.9656
845.1888
852.0751
903.9447
923.8708
939.4783
946.1314
967.1565
970.9727
973.4634
977.4965
985.8466
987.9388
994.1398
1003.2708
1004.1856
1021.1558
1034.4766
1035.8474
1046.8789
1058.7680
1060.8703
1085.0205
1088.2594
1094.4420
1104.9226
1116.7460
1135.8710
1138.8258
1143.6791
1165.4243
1172.1839
1177.5564
1181.7694
1186.5082
1192.5698
1229.0594
1245.9752
1249.3944
1249.5358
1260.2600
1269.0843
1277.4293
1289.2924
1292.5350
1306.1386
1310.1445
1319.8441
1327.4230
1331.8586
1357.4065
1369.6652
1378.1556
1390.3724
1418.7376
1420.4206
1423.2494
1431.9448
1443.4236
1454.8411
1460.9928
1468.8098
1471.5684
1472.7518
1476.5681
1479.6846
1484.2971
1486.2414
1495.7849
1499.4493
1566.1227
1571.1033
1582.6742
1589.8322
1605.2552
1615.9131
1619.3122
2855.8403
2865.6066
2896.0839
2969.8182
2992.5635
3021.4286
3027.5128
3031.9616
3057.4329
3059.3783
3080.1250
3084.6402
3087.5591
3111.7190
3120.7578
3127.7045
3135.3129
3139.9221
3140.6772
3144.0590
3146.0721
3148.6626
3151.2469
3163.3826
3165.0375
3167.7843
3172.5734
3580.7567
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9167
-2.5869
1.7583
3.6684
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.8963
-188.9743
-180.3716
-3.9216
-2.2603
-8.5035
Report data
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