GENERAL INFO
Title:
000108507
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85939
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 20 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:
-505.637292697
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9916
0.9906
-0.3392
1.4420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.3599
-75.7300
-74.8729
-0.5032
0.1109
1.0186
JOB
|
Energies
Energy
Value
Units
SCF Done:
-505.637289443
Eh
Zero-point correction
0.280872
Eh
Thermal correction to Energy
0.296762
Eh
Thermal correction to Enthalpy
0.297706
Eh
Thermal correction to Gibbs Free Energy
0.236971
Eh
Sum of electronic and zero-point Energies
-505.356418
Eh
Sum of electronic and thermal Energies
-505.340528
Eh
Sum of electronic and thermal Enthalpies
-505.339584
Eh
Sum of electronic and thermal Free Energies
-505.400318
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4973
39.3467
68.4035
83.5586
95.7494
102.7800
119.8461
167.3773
185.3005
197.5525
220.3357
260.5464
276.9587
296.4523
298.6082
320.1171
372.6273
389.0476
422.4857
455.7486
473.8554
518.2802
555.8245
683.2554
696.1083
759.2992
776.5389
835.2786
850.2353
921.9129
942.8699
946.6037
960.2972
995.4863
998.6010
1008.8442
1021.2683
1030.1056
1053.1252
1081.6020
1090.3166
1113.8109
1125.2398
1141.5034
1162.2206
1193.3432
1216.3889
1235.8703
1277.7344
1297.8879
1302.2837
1344.5072
1358.0252
1376.0628
1387.0066
1396.9770
1421.8394
1430.3287
1440.6482
1455.3108
1458.2532
1461.5148
1468.1750
1471.5876
1473.4481
1478.4561
1485.6085
1486.9664
1651.8380
1695.7420
2945.3592
2954.3260
2961.1519
2981.1817
2987.5473
2990.1312
3024.7576
3025.0061
3028.1665
3034.9587
3056.0232
3069.2858
3078.0094
3082.4867
3088.7990
3091.5504
3091.9668
3093.7111
3105.4236
3194.9050
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9883
0.9871
0.3577
1.4419
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.4250
-75.7211
-74.9553
0.5097
0.2573
-1.0731
Report data
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