GENERAL INFO
Title:
000053704
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35179
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 12 Cl 1 N 1 O 3
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:
-1280.07570280
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9254
2.6743
-1.1817
3.5008
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.0191
-102.0488
-117.9015
12.5266
-7.0472
-3.7056
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1280.07571124
Eh
Zero-point correction
0.229827
Eh
Thermal correction to Energy
0.247063
Eh
Thermal correction to Enthalpy
0.248007
Eh
Thermal correction to Gibbs Free Energy
0.183989
Eh
Sum of electronic and zero-point Energies
-1279.845884
Eh
Sum of electronic and thermal Energies
-1279.828649
Eh
Sum of electronic and thermal Enthalpies
-1279.827704
Eh
Sum of electronic and thermal Free Energies
-1279.891722
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.2361
37.2658
59.7674
93.5887
107.8616
134.0402
140.8662
154.8767
183.2482
210.8508
240.2588
249.9290
282.9145
293.5203
312.5329
334.2550
372.3826
394.2280
415.7212
425.0483
481.8919
501.8681
510.7766
518.7679
545.4396
564.2941
573.3114
592.3880
603.0180
648.9773
681.6241
721.1217
731.6859
742.8100
762.7729
773.2408
788.0263
799.0252
821.4174
868.8951
883.7739
925.5987
962.1038
974.0242
992.1306
1008.6890
1020.9236
1038.8826
1043.1957
1112.5765
1127.5357
1163.2185
1165.2834
1178.2753
1189.2162
1233.6233
1267.6147
1297.5873
1320.9474
1343.4056
1364.0415
1393.2704
1401.5970
1427.6691
1442.5612
1453.1559
1470.3511
1475.0713
1489.6194
1517.5299
1567.1586
1580.6790
1606.2324
1625.6085
1638.7549
2980.5502
3059.6826
3117.4558
3122.5289
3133.1266
3157.5827
3166.3565
3174.6508
3182.2129
3268.4292
3534.0857
3583.1658
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9714
2.7686
-0.8376
3.5005
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.2889
-100.4215
-118.0557
11.8195
-5.2019
-2.7084
Report data
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