GENERAL INFO
Title:
000117179
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89721
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 15 Cl 1 N 1 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-826.828739732
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.6446
1.5735
-1.5372
8.9201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.9281
-57.2297
-51.3631
0.6352
-5.8272
-1.0539
JOB
|
Energies
Energy
Value
Units
SCF Done:
-826.828745123
Eh
Zero-point correction
0.211103
Eh
Thermal correction to Energy
0.222832
Eh
Thermal correction to Enthalpy
0.223776
Eh
Thermal correction to Gibbs Free Energy
0.173828
Eh
Sum of electronic and zero-point Energies
-826.617642
Eh
Sum of electronic and thermal Energies
-826.605913
Eh
Sum of electronic and thermal Enthalpies
-826.604969
Eh
Sum of electronic and thermal Free Energies
-826.654917
Eh
IR spectrum
Selected frequency:
.... select ....
Base
45.3881
88.7805
147.1058
152.5664
193.5910
195.4343
240.7983
262.3368
269.8697
286.1054
303.9166
342.4712
386.1604
405.7036
432.1523
485.2295
519.6406
660.9781
723.1806
826.6336
863.8954
921.2958
939.3833
958.8903
1011.9777
1044.4991
1045.3695
1081.7886
1107.0640
1120.4285
1161.1808
1190.5351
1217.1954
1243.7812
1252.1177
1294.7288
1321.1632
1363.4401
1373.6179
1390.9341
1423.3851
1425.1883
1444.3263
1448.9327
1458.6898
1461.5476
1466.3375
1467.8179
1487.1550
1488.1230
1496.6739
2906.9243
3024.7195
3026.5832
3031.3473
3035.0694
3058.0044
3079.3546
3110.4578
3140.3812
3141.6808
3146.7181
3147.7287
3150.7389
3162.7760
3561.5569
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.7800
1.2520
1.6089
9.9902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-45.1764
-55.7496
-52.3849
-1.2490
-4.8151
2.9448
Report data
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