GENERAL INFO
Title:
000068140
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40631
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16
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:
-390.070540741
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5251
-0.0009
-0.8214
0.9749
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.6013
-62.4723
-62.5298
-0.0057
2.1656
-0.0052
JOB
|
Energies
Energy
Value
Units
SCF Done:
-390.070536037
Eh
Zero-point correction
0.231259
Eh
Thermal correction to Energy
0.241002
Eh
Thermal correction to Enthalpy
0.241946
Eh
Thermal correction to Gibbs Free Energy
0.196909
Eh
Sum of electronic and zero-point Energies
-389.839277
Eh
Sum of electronic and thermal Energies
-389.829534
Eh
Sum of electronic and thermal Enthalpies
-389.828590
Eh
Sum of electronic and thermal Free Energies
-389.873627
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-32.5507
75.4148
167.8423
171.1460
187.6980
218.2441
286.0588
307.5216
385.6805
400.2313
431.6671
452.4342
508.2015
530.3220
634.4501
704.2163
714.8555
750.1564
785.7922
815.3865
884.4238
900.5204
928.3839
938.7686
945.9612
951.7450
996.4509
1001.3491
1002.6202
1036.8655
1047.5136
1083.6035
1089.4708
1122.4543
1189.1337
1193.4243
1234.7367
1252.7645
1287.1007
1292.3966
1309.5732
1323.9633
1327.0582
1336.7659
1355.7271
1388.8931
1427.7176
1435.0355
1451.1118
1457.5632
1461.7886
1463.1522
1468.9359
1473.8377
1667.9551
1671.6883
2944.8887
2946.2303
2951.2689
2957.9623
2981.2920
2984.0943
3030.2861
3033.4814
3038.0056
3043.6648
3049.4293
3079.1497
3082.2780
3089.5293
3184.2498
3187.3762
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5337
0.0063
-0.8158
0.9749
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.5927
-62.4722
-62.5868
-0.0224
2.1552
-0.0054
Report data
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