GENERAL INFO
Title:
000108957
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85652
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 5 Cl 2 N 1 O 4
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:
-1810.89707598
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4480
1.8936
0.0014
1.9458
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6188
-145.7471
-136.1130
24.7571
0.0029
0.0024
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1810.89711094
Eh
Zero-point correction
0.156912
Eh
Thermal correction to Energy
0.173969
Eh
Thermal correction to Enthalpy
0.174913
Eh
Thermal correction to Gibbs Free Energy
0.109006
Eh
Sum of electronic and zero-point Energies
-1810.740199
Eh
Sum of electronic and thermal Energies
-1810.723142
Eh
Sum of electronic and thermal Enthalpies
-1810.722198
Eh
Sum of electronic and thermal Free Energies
-1810.788105
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.6753
28.8489
60.5691
74.6133
111.2645
115.3166
136.5144
159.2376
186.4606
211.7201
224.1182
279.9434
280.9419
285.4756
308.6944
346.9602
376.8640
394.6730
398.6138
431.1002
438.9656
443.6333
479.6287
520.1696
539.1262
593.1203
635.5843
649.7575
653.2478
656.2071
711.5938
721.7518
738.8246
757.0120
792.8312
834.6376
838.7832
839.8378
869.7198
917.7406
941.2439
964.1392
987.2381
995.1660
1068.4899
1101.3271
1123.9107
1138.3072
1172.6689
1184.0660
1238.8139
1243.1799
1257.6852
1297.2284
1363.0785
1381.3134
1388.5390
1393.1471
1407.9353
1425.2426
1466.5786
1538.0114
1545.8564
1564.6455
1574.2784
1594.6839
1604.7180
3161.3061
3165.0846
3173.4982
3179.9245
3183.4497
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3448
1.9153
0.0014
1.9460
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.1411
-149.2214
-136.1137
23.8408
0.0034
0.0018
Report data
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