GENERAL INFO
Title:
000056839
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36245
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 20 Cl 2 N 2 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:
-1838.49032386
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0268
-0.6758
-4.3030
4.3559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.9902
-120.8786
-154.7671
-0.0036
-0.3141
3.7080
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1838.49029951
Eh
Zero-point correction
0.338718
Eh
Thermal correction to Energy
0.361935
Eh
Thermal correction to Enthalpy
0.362879
Eh
Thermal correction to Gibbs Free Energy
0.282878
Eh
Sum of electronic and zero-point Energies
-1838.151581
Eh
Sum of electronic and thermal Energies
-1838.128365
Eh
Sum of electronic and thermal Enthalpies
-1838.127420
Eh
Sum of electronic and thermal Free Energies
-1838.207422
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.3980
5.8400
14.0755
29.9943
38.5176
63.5845
101.0644
101.1929
112.1015
138.2035
148.3081
162.8717
183.1804
184.3627
185.5096
212.3983
223.7648
249.9565
278.9810
303.5399
305.1303
319.1282
319.9572
320.3027
326.4372
352.1983
353.2416
390.8090
392.0182
432.3797
438.3446
439.8229
443.0948
497.0847
498.2737
559.7344
576.3780
583.6938
584.0211
675.8191
676.4846
704.7368
704.8291
718.5943
726.0276
772.5388
789.7954
790.2422
836.6151
847.1064
847.3310
872.2054
880.6421
884.9519
905.2569
907.6246
925.8267
933.1617
967.0935
1021.0583
1023.0930
1026.3660
1030.8324
1035.2086
1055.9920
1094.2140
1103.8013
1131.0669
1154.4838
1155.5076
1172.2630
1209.4220
1220.3518
1221.2325
1231.2067
1259.2680
1260.1808
1280.9024
1287.4168
1301.4908
1320.8598
1321.1817
1354.9913
1363.0592
1366.0141
1374.8546
1381.6887
1384.7528
1432.5680
1432.6146
1448.9077
1453.8434
1475.2654
1475.5865
1486.2546
1503.3484
1504.6647
1569.6487
1570.3099
1633.5123
1633.6822
1646.2603
1646.7520
2936.4539
2936.6850
2964.7059
2971.0929
2974.2377
2996.7904
2997.3621
3035.6814
3035.8399
3078.8919
3127.8353
3127.8806
3149.3972
3149.4275
3162.2470
3162.5212
3574.8515
3574.9321
3715.4032
3715.4438
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0111
1.3453
-4.1429
4.3559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.9870
-120.2129
-152.8819
0.0163
0.0897
0.8503
Report data
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