GENERAL INFO
Title:
000116750
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89811
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 17 Cl 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:
-774.580164336
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7723
-1.6196
1.5687
2.3834
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.1594
-68.5292
-64.1642
4.9738
-4.4521
1.2635
JOB
|
Energies
Energy
Value
Units
SCF Done:
-774.580133727
Eh
Zero-point correction
0.232490
Eh
Thermal correction to Energy
0.244569
Eh
Thermal correction to Enthalpy
0.245513
Eh
Thermal correction to Gibbs Free Energy
0.193308
Eh
Sum of electronic and zero-point Energies
-774.347644
Eh
Sum of electronic and thermal Energies
-774.335565
Eh
Sum of electronic and thermal Enthalpies
-774.334621
Eh
Sum of electronic and thermal Free Energies
-774.386826
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.9759
44.7471
100.9618
115.9845
158.8712
190.7161
211.9635
238.3988
260.1206
271.4154
315.2955
358.6345
398.6864
415.4733
450.7312
522.6729
593.5010
752.2010
803.4989
843.4466
892.1857
904.3838
917.5408
937.8636
957.5116
985.2065
1006.5056
1056.9443
1063.4460
1110.6254
1130.2800
1169.7371
1176.8340
1180.0724
1206.4085
1256.6065
1281.8151
1289.7899
1320.1849
1323.6309
1331.4490
1351.6587
1363.2742
1378.5433
1386.2641
1396.0853
1439.6132
1453.6401
1456.4799
1468.9744
1470.8072
1474.6381
1482.4677
1487.8091
1491.2467
2941.8748
2948.0141
2959.3740
2964.7264
2968.4728
2969.6135
2990.7997
3010.5113
3041.4344
3057.1668
3057.3114
3062.6181
3064.3465
3067.4899
3070.9360
3071.7390
3134.9188
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0259
1.6471
1.3835
2.3832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.1182
-66.9210
-63.6361
4.5268
3.4144
0.0779
Report data
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