GENERAL INFO
Title:
000076240
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/47428
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 15 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:
-848.536012389
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0864
-3.5807
-0.8763
3.6874
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.9122
-76.6312
-72.5190
-0.3064
0.3153
-0.2086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-848.535925402
Eh
Zero-point correction
0.213475
Eh
Thermal correction to Energy
0.226662
Eh
Thermal correction to Enthalpy
0.227607
Eh
Thermal correction to Gibbs Free Energy
0.171141
Eh
Sum of electronic and zero-point Energies
-848.322451
Eh
Sum of electronic and thermal Energies
-848.309263
Eh
Sum of electronic and thermal Enthalpies
-848.308319
Eh
Sum of electronic and thermal Free Energies
-848.364785
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.9423
53.7457
64.9859
77.3503
86.7919
87.4456
181.3345
228.0927
232.8156
235.9110
244.2853
272.9392
302.6938
385.2479
435.4838
452.4674
655.6223
657.0841
734.4760
747.9489
848.3188
854.8502
872.7523
908.4999
929.8215
1001.3399
1017.1238
1054.9993
1061.1702
1075.8844
1106.6201
1126.1137
1135.7194
1218.1266
1228.6231
1249.2883
1288.0301
1291.0339
1298.1937
1309.2768
1331.5190
1343.8164
1358.9574
1390.7423
1392.5836
1452.2211
1461.3080
1471.0053
1472.0707
1478.1436
1478.4947
1484.7021
1485.4461
1741.5429
2971.9016
2973.2605
2975.2390
2975.7085
2980.3014
2983.0300
3015.8321
3017.0011
3039.0103
3043.5943
3062.2395
3071.8257
3073.3432
3077.9562
3078.2865
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1388
-3.3851
-1.4551
3.6872
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.9302
-74.7545
-72.8999
-0.4480
0.3255
-0.7548
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