GENERAL INFO
Title:
000057553
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35869
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 Cl 2 N 2 O 1
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:
-1530.20252429
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6587
-1.2192
-0.2443
3.8642
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.9775
-106.2051
-109.5198
0.8606
0.4056
1.6411
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1530.20256800
Eh
Zero-point correction
0.210936
Eh
Thermal correction to Energy
0.226765
Eh
Thermal correction to Enthalpy
0.227709
Eh
Thermal correction to Gibbs Free Energy
0.164728
Eh
Sum of electronic and zero-point Energies
-1529.991632
Eh
Sum of electronic and thermal Energies
-1529.975803
Eh
Sum of electronic and thermal Enthalpies
-1529.974859
Eh
Sum of electronic and thermal Free Energies
-1530.037840
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.4083
40.2113
41.1370
61.6869
91.3366
107.5158
138.8143
153.4886
175.5809
202.2573
208.3299
255.0879
289.4183
338.5159
351.0171
376.5007
423.3258
440.0235
441.5156
472.8065
569.8870
588.0338
644.5014
654.6016
661.6380
692.5705
711.3353
766.9130
789.8075
814.4883
831.0542
838.0351
858.7622
864.7152
952.3346
975.2438
981.5913
990.1267
997.2614
1050.7051
1062.1139
1069.4484
1082.5285
1115.3012
1121.8649
1142.3905
1145.2450
1173.3239
1212.4065
1238.6253
1261.5045
1279.2353
1284.1718
1307.0620
1349.0728
1366.0484
1392.1071
1445.9202
1452.6260
1466.2484
1467.3570
1482.0343
1493.8865
1578.8532
1603.6113
1622.8515
2924.1055
2989.9553
3032.1230
3052.9326
3058.5317
3064.2286
3142.8798
3165.9969
3167.0263
3183.3817
3200.9796
3531.5092
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6484
1.2133
-0.3865
3.8642
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.7066
-107.3135
-108.5983
1.0378
-1.1691
-2.2217
Report data
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