GENERAL INFO
Title:
000107343
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85118
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 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:
-847.322619668
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2304
1.4342
-3.3052
4.8391
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.5425
-69.1863
-67.4425
-1.9884
4.3626
4.2150
JOB
|
Energies
Energy
Value
Units
SCF Done:
-847.322529020
Eh
Zero-point correction
0.195572
Eh
Thermal correction to Energy
0.205479
Eh
Thermal correction to Enthalpy
0.206424
Eh
Thermal correction to Gibbs Free Energy
0.160296
Eh
Sum of electronic and zero-point Energies
-847.126957
Eh
Sum of electronic and thermal Energies
-847.117050
Eh
Sum of electronic and thermal Enthalpies
-847.116105
Eh
Sum of electronic and thermal Free Energies
-847.162233
Eh
IR spectrum
Selected frequency:
.... select ....
Base
58.8845
134.0925
158.4630
201.2609
220.8352
249.5010
258.2869
340.8504
364.7038
398.7375
444.6606
518.7662
557.9635
578.1201
715.1219
732.3271
741.7635
816.0545
839.3066
858.7433
875.8897
944.7513
971.7475
1009.5735
1027.2207
1053.1383
1086.1627
1102.2634
1127.2961
1141.4930
1166.1727
1195.5556
1211.8747
1234.4706
1238.6180
1268.9902
1301.6712
1311.5367
1329.2424
1341.1475
1346.0993
1363.1222
1365.0590
1449.8795
1463.1710
1465.1587
1471.3340
1481.8419
1488.2290
1633.0660
2969.0226
2977.7733
2982.4916
2986.2999
2993.2076
3001.4520
3012.6387
3024.0376
3033.9852
3043.0244
3046.7935
3053.0286
3068.0154
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2086
1.7709
3.1600
4.8391
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.6845
-69.8098
-66.9371
2.2290
2.6525
-4.7087
Report data
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