GENERAL INFO
Title:
000109262
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85473
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 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:
-620.949412179
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2204
0.6101
1.4676
3.5913
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.2139
-95.8359
-91.1266
5.8676
-4.6222
-0.8824
JOB
|
Energies
Energy
Value
Units
SCF Done:
-620.949459150
Eh
Zero-point correction
0.323349
Eh
Thermal correction to Energy
0.339116
Eh
Thermal correction to Enthalpy
0.340060
Eh
Thermal correction to Gibbs Free Energy
0.282399
Eh
Sum of electronic and zero-point Energies
-620.626111
Eh
Sum of electronic and thermal Energies
-620.610344
Eh
Sum of electronic and thermal Enthalpies
-620.609399
Eh
Sum of electronic and thermal Free Energies
-620.667060
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.1601
87.4719
107.9111
132.2248
165.5961
193.5955
206.4265
218.8445
231.6607
244.7975
255.9187
276.2778
282.9040
291.1516
302.6002
318.6081
375.2030
391.5418
407.8680
413.3634
490.1783
506.3038
511.6303
521.2834
571.2725
622.4658
664.8239
715.0802
718.0506
771.3480
798.9571
854.1361
881.8152
885.0201
892.5021
915.6366
920.3715
949.8375
954.6539
959.5964
982.5096
984.7670
1002.2632
1016.4473
1056.7687
1079.1917
1087.0297
1102.1370
1119.8768
1137.4431
1142.7591
1158.0746
1179.7656
1187.8599
1196.7250
1205.4258
1234.1948
1237.5693
1259.6769
1267.8151
1281.7598
1291.0869
1305.4494
1327.9757
1366.4360
1379.0261
1383.7209
1387.7940
1394.9543
1400.6867
1437.8132
1455.7319
1465.2360
1469.5636
1470.6511
1473.0028
1478.6759
1480.9547
1488.1054
1491.4575
1493.4248
1556.4337
1612.6419
2850.0561
2928.5634
2939.3021
2960.8553
2970.6741
2973.3135
2975.1125
2979.0736
3002.8585
3006.6696
3008.7915
3021.7741
3059.1471
3060.7393
3065.2437
3066.4405
3070.3830
3070.6484
3074.1794
3079.8018
3082.7665
3099.2240
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3090
-0.1075
1.3904
3.5909
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.0010
-98.4036
-91.0296
7.4014
5.1912
-0.6300
Report data
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