GENERAL INFO
Title:
000112469
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88055
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 24
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:
-471.004307512
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0241
0.0063
-0.0374
0.0449
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3178
-79.6315
-77.5619
0.2661
0.0457
-0.0031
JOB
|
Energies
Energy
Value
Units
SCF Done:
-471.004302775
Eh
Zero-point correction
0.332351
Eh
Thermal correction to Energy
0.347521
Eh
Thermal correction to Enthalpy
0.348465
Eh
Thermal correction to Gibbs Free Energy
0.286621
Eh
Sum of electronic and zero-point Energies
-470.671952
Eh
Sum of electronic and thermal Energies
-470.656782
Eh
Sum of electronic and thermal Enthalpies
-470.655838
Eh
Sum of electronic and thermal Free Energies
-470.717682
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.4930
47.8206
58.3890
66.3021
87.3021
100.1437
115.6798
131.6220
155.1502
220.9635
228.5493
233.6804
264.9583
306.2696
342.5327
378.1631
460.0589
509.8417
573.3619
624.4006
729.0321
736.6606
758.9168
779.2062
816.4650
839.7563
877.5415
889.4588
892.1521
919.3377
933.8952
950.2597
977.9000
1015.8526
1032.9254
1044.0875
1050.1000
1068.7984
1075.5367
1079.1498
1106.0759
1110.6830
1129.8990
1145.1617
1177.9773
1189.5261
1210.0399
1228.8840
1232.7870
1239.4353
1259.6149
1264.5066
1277.2951
1282.4496
1286.5514
1290.2025
1291.7886
1295.9266
1307.3622
1325.3589
1334.8516
1341.6989
1350.0787
1357.5341
1387.8320
1389.6473
1456.9533
1461.8284
1466.0532
1467.1008
1472.1249
1474.3249
1475.8817
1477.1174
1477.6618
1485.8303
1487.3839
1488.7611
2921.9560
2935.0107
2944.5110
2947.8988
2955.5554
2966.0115
2967.1183
2970.3426
2970.8964
2973.0423
2974.8009
2989.4377
2995.1342
3003.4615
3004.6444
3026.1338
3032.6515
3034.9791
3049.2135
3066.7691
3066.9950
3068.8844
3069.7027
3070.0465
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0241
0.0062
-0.0373
0.0449
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3122
-79.6359
-77.5619
0.2725
0.0484
-0.0154
Report data
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