GENERAL INFO
Title:
000108303
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86082
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 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:
-544.927583285
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5717
0.1315
1.4261
1.5420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.8027
-80.6768
-81.8610
0.2271
-0.9868
-2.6257
JOB
|
Energies
Energy
Value
Units
SCF Done:
-544.927573195
Eh
Zero-point correction
0.312666
Eh
Thermal correction to Energy
0.328049
Eh
Thermal correction to Enthalpy
0.328994
Eh
Thermal correction to Gibbs Free Energy
0.271316
Eh
Sum of electronic and zero-point Energies
-544.614908
Eh
Sum of electronic and thermal Energies
-544.599524
Eh
Sum of electronic and thermal Enthalpies
-544.598580
Eh
Sum of electronic and thermal Free Energies
-544.656258
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.0048
62.3932
85.0255
106.0833
142.6121
173.6980
187.7366
206.2663
213.1652
224.5430
243.7947
256.3016
259.9740
303.2038
317.4668
337.5513
345.0879
405.8107
429.1812
439.4173
498.2543
511.8087
580.2482
640.3783
693.3482
754.4154
790.8207
814.7435
819.2482
876.8193
906.3636
917.3929
928.4944
942.4466
947.5068
959.2908
1002.3498
1013.0127
1030.3559
1041.1990
1065.2339
1080.6765
1102.1152
1111.2724
1133.0893
1137.9554
1156.0689
1168.3913
1187.1563
1208.5168
1239.7067
1250.7167
1256.0003
1306.9343
1317.1899
1323.9059
1345.8339
1351.1942
1362.0152
1374.7230
1378.2050
1389.6836
1393.9534
1395.6443
1439.5503
1447.8688
1457.7694
1461.2136
1463.2608
1469.3997
1472.5924
1474.7505
1479.4500
1483.3317
1491.3932
1497.6019
1704.6259
2930.0640
2953.5695
2956.9045
2961.8171
2968.3019
2975.2727
2978.0013
2979.0999
2985.0243
2989.5452
3006.5210
3021.2207
3024.3083
3041.2987
3062.6650
3068.6503
3073.7744
3076.9132
3085.3923
3087.0194
3089.5482
3096.6125
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5963
-0.0997
1.4189
1.5423
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.9581
-80.7999
-81.7102
0.3352
0.4794
2.7448
Report data
This HTML file