GENERAL INFO
Title:
000029951
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/21147
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 7 Cl 1 N 2 O 5
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:
-1405.73995904
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7699
-4.2823
-2.0660
6.7349
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.4444
-123.7523
-117.7539
-8.7858
8.9300
0.1911
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1405.73999243
Eh
Zero-point correction
0.173778
Eh
Thermal correction to Energy
0.190776
Eh
Thermal correction to Enthalpy
0.191720
Eh
Thermal correction to Gibbs Free Energy
0.125479
Eh
Sum of electronic and zero-point Energies
-1405.566214
Eh
Sum of electronic and thermal Energies
-1405.549216
Eh
Sum of electronic and thermal Enthalpies
-1405.548272
Eh
Sum of electronic and thermal Free Energies
-1405.614513
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2812
27.9006
34.6128
60.2030
72.6456
91.1801
112.1034
144.8429
157.4460
193.8893
242.7239
261.7995
299.7845
312.1201
358.1803
361.3577
376.6858
414.9644
422.7906
447.4422
483.8859
508.1235
519.7803
570.0471
599.5279
624.7754
643.4816
655.6664
660.5439
691.6381
722.6580
725.8185
744.9045
782.6359
815.7583
824.9538
835.2875
852.1659
869.2785
900.3124
959.3560
977.1368
988.0973
997.2730
1060.9152
1084.2820
1095.0347
1107.4958
1143.5086
1160.4879
1179.9254
1209.7740
1222.0932
1232.2040
1247.1964
1287.2144
1356.2506
1360.0283
1375.4173
1403.2193
1409.3983
1428.6801
1459.5489
1472.3696
1574.0270
1591.5331
1597.4675
1613.0487
3162.7663
3164.4650
3172.9650
3183.5254
3186.3173
3186.7610
3191.9451
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.2332
-3.2442
2.7289
6.7348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.2252
-127.1937
-117.5842
12.8775
7.9222
-0.1621
Report data
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