GENERAL INFO
Title:
000227185
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/143402
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C10H20Cl2O
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:
-1387.59260697
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-4.1470
0.0001
4.1470
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.5800
-95.7259
-93.2864
-0.0002
-0.1382
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1387.59260698
Eh
Zero-point correction
0.284480
Eh
Thermal correction to Energy
0.301908
Eh
Thermal correction to Enthalpy
0.302852
Eh
Thermal correction to Gibbs Free Energy
0.234210
Eh
Sum of electronic and zero-point Energies
-1387.308127
Eh
Sum of electronic and thermal Energies
-1387.290699
Eh
Sum of electronic and thermal Enthalpies
-1387.289755
Eh
Sum of electronic and thermal Free Energies
-1387.358397
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6527
24.7225
27.6696
48.0697
66.2923
68.6592
87.2874
103.0762
121.4759
127.9058
134.8559
147.6328
150.1639
150.4740
208.5565
274.1883
308.3787
386.2539
403.7561
490.1966
496.9930
678.5535
680.7694
741.5388
741.8296
767.8848
770.1963
830.5445
837.8313
911.8451
942.6917
949.6881
1001.2710
1025.0893
1029.3485
1039.3199
1061.8429
1065.8760
1067.6436
1075.1026
1077.8749
1091.4132
1112.8775
1142.3984
1165.6733
1219.4898
1223.4812
1224.4350
1230.9006
1266.0809
1270.0779
1272.2944
1277.9765
1285.6508
1286.5577
1292.7591
1293.2749
1321.1942
1329.3863
1351.7788
1355.6939
1363.5768
1411.8016
1455.7323
1455.7536
1467.5288
1470.1180
1470.3858
1472.2015
1478.3178
1485.0459
1489.1422
1495.6611
2897.4532
2908.6399
2947.3974
2948.7126
2958.5880
2958.8355
2994.3219
2994.7187
3000.1153
3000.3074
3003.6420
3003.7628
3044.7426
3044.7685
3053.6784
3053.8764
3065.4965
3065.9690
3127.3383
3127.3613
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
4.1470
0.0000
4.1470
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.5803
-94.6566
-93.2861
0.0001
0.0512
0.0000
Report data
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