GENERAL INFO
Title:
000108544
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85915
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 13 Cl 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-809.275892366
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4212
-1.7510
-2.2053
2.8472
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.5504
-64.4849
-66.4325
-3.5193
0.7986
2.8614
JOB
|
Energies
Energy
Value
Units
SCF Done:
-809.275909313
Eh
Zero-point correction
0.185506
Eh
Thermal correction to Energy
0.197141
Eh
Thermal correction to Enthalpy
0.198085
Eh
Thermal correction to Gibbs Free Energy
0.146853
Eh
Sum of electronic and zero-point Energies
-809.090403
Eh
Sum of electronic and thermal Energies
-809.078768
Eh
Sum of electronic and thermal Enthalpies
-809.077824
Eh
Sum of electronic and thermal Free Energies
-809.129056
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.6622
62.8342
84.8030
100.3056
135.5633
169.7943
185.4450
217.3749
237.2647
291.7582
329.1276
340.4507
413.0232
504.7788
620.8740
676.6352
743.9075
777.1791
854.5571
866.4674
884.1394
926.7703
1030.3146
1035.2867
1059.7207
1076.5389
1090.6106
1129.5141
1143.2004
1184.0892
1217.9112
1249.8388
1278.3411
1294.7154
1319.2791
1344.0371
1360.2331
1388.6470
1396.0774
1428.5952
1458.6322
1473.0497
1475.9692
1480.5291
1485.0227
1488.8793
1628.8970
2945.7133
2973.9106
2983.3070
3003.1613
3013.9113
3019.4227
3048.4949
3051.0899
3069.0872
3076.1762
3077.4376
3087.2300
3099.1256
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2813
-0.8016
-2.7174
2.8471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.0155
-67.1316
-64.8101
-2.9511
-0.5429
2.6981
Report data
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