GENERAL INFO
Title:
000117419
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89551
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 18 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:
-466.406471029
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4597
1.9100
0.5898
2.0511
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.7189
-72.1788
-67.2966
6.0167
3.7515
-0.4836
JOB
|
Energies
Energy
Value
Units
SCF Done:
-466.406384599
Eh
Zero-point correction
0.259608
Eh
Thermal correction to Energy
0.271120
Eh
Thermal correction to Enthalpy
0.272064
Eh
Thermal correction to Gibbs Free Energy
0.223547
Eh
Sum of electronic and zero-point Energies
-466.146777
Eh
Sum of electronic and thermal Energies
-466.135264
Eh
Sum of electronic and thermal Enthalpies
-466.134320
Eh
Sum of electronic and thermal Free Energies
-466.182838
Eh
IR spectrum
Selected frequency:
.... select ....
Base
75.9331
133.6270
158.3951
176.7014
188.0770
216.1227
241.8305
261.2937
301.7738
345.2686
370.3997
391.3187
407.2056
415.3914
501.9139
534.7814
610.2398
643.3135
764.1673
779.3658
816.0701
857.7944
863.6614
903.1464
918.3514
930.5017
945.8250
955.3216
983.2573
989.0539
1001.8642
1026.0523
1035.2869
1081.6314
1097.1046
1114.1363
1136.3961
1159.8708
1178.4532
1195.4253
1200.7989
1214.6204
1234.2969
1238.3505
1259.9026
1275.2708
1278.6675
1305.8556
1324.9013
1332.0617
1344.6252
1356.0072
1372.7504
1374.6378
1394.0336
1460.1756
1464.3220
1468.9378
1473.1389
1480.4842
1492.6708
1495.4512
1501.3242
2919.5807
2942.7168
2968.0727
2972.2968
2973.1259
2987.7299
3009.3826
3018.0629
3020.1754
3034.4549
3044.4605
3047.1392
3055.8672
3077.3720
3086.9359
3096.6329
3099.5008
3551.5104
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4623
1.9492
-0.4391
2.0508
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.7342
-72.0966
-67.1826
-6.2097
3.2322
-0.0041
Report data
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