GENERAL INFO
Title:
000059114
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37910
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 16 Cl 1 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1030.47054706
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3082
1.9083
1.6859
2.5649
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.1308
-81.4448
-81.7772
-7.1991
-1.8294
-0.0110
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1030.47039017
Eh
Zero-point correction
0.255651
Eh
Thermal correction to Energy
0.267512
Eh
Thermal correction to Enthalpy
0.268456
Eh
Thermal correction to Gibbs Free Energy
0.217007
Eh
Sum of electronic and zero-point Energies
-1030.214739
Eh
Sum of electronic and thermal Energies
-1030.202878
Eh
Sum of electronic and thermal Enthalpies
-1030.201934
Eh
Sum of electronic and thermal Free Energies
-1030.253383
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8153
84.4804
114.4643
178.9941
223.7543
338.2187
352.1450
373.1297
380.9446
385.6919
414.7056
419.8338
422.9362
473.3306
477.5982
520.1477
571.2859
585.7285
593.6924
613.8943
633.6516
663.6029
684.9892
711.7048
745.1554
796.4233
801.0258
873.0276
896.2338
926.8321
948.1855
966.4935
968.4009
975.9736
988.4715
998.8834
1019.6664
1024.0994
1072.4010
1074.1308
1077.6143
1140.8837
1177.8170
1186.1254
1188.6314
1263.8326
1265.7913
1288.4275
1290.5313
1297.8383
1314.2113
1333.4712
1335.9612
1337.0907
1347.2095
1350.5596
1365.6657
1367.9187
1384.6761
1414.7988
1441.7271
1446.5283
1450.4444
1456.2190
1457.4902
1462.1426
1482.3358
1646.4426
2997.9229
3015.3485
3022.6199
3039.1106
3044.7427
3046.3704
3052.0656
3066.2308
3096.0762
3108.5629
3110.6298
3123.4258
3126.0110
3128.3821
3131.8183
3225.8266
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1492
2.6799
1.3217
3.2015
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.1355
-79.7352
-81.7221
-7.5408
-0.1070
0.1923
Report data
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