GENERAL INFO
Title:
000108796
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85756
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 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:
-811.353125972
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6972
-0.8048
2.3607
3.6736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.0819
-115.9496
-122.0267
4.1191
-4.7972
-7.0806
JOB
|
Energies
Energy
Value
Units
SCF Done:
-811.353033637
Eh
Zero-point correction
0.354287
Eh
Thermal correction to Energy
0.373029
Eh
Thermal correction to Enthalpy
0.373973
Eh
Thermal correction to Gibbs Free Energy
0.304847
Eh
Sum of electronic and zero-point Energies
-810.998746
Eh
Sum of electronic and thermal Energies
-810.980005
Eh
Sum of electronic and thermal Enthalpies
-810.979061
Eh
Sum of electronic and thermal Free Energies
-811.048187
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.1536
14.8038
25.6795
52.8949
60.7317
76.6236
78.4568
106.2510
121.1810
133.1204
152.4006
164.8096
215.2715
230.5911
261.7151
285.2035
311.0214
335.7611
386.1000
403.5339
405.6845
410.2458
460.9808
481.7616
496.8252
531.6990
581.7001
613.7326
627.6242
634.3673
688.7904
700.7196
724.4729
736.8098
748.2131
771.8407
773.0709
831.9439
846.3217
849.8425
858.1142
881.0984
889.2430
922.4484
949.5591
967.7390
971.6662
975.1272
988.1934
995.6848
995.7644
999.5065
1015.5715
1018.3653
1033.8797
1040.9668
1074.3190
1079.0238
1086.0117
1107.1105
1118.7277
1124.3655
1174.6934
1188.7205
1191.0960
1196.8456
1205.5911
1232.8452
1254.7579
1266.7885
1286.0191
1290.8032
1294.2473
1305.6274
1313.8279
1314.5438
1339.6287
1351.4443
1359.1665
1361.2328
1376.8614
1388.1348
1417.1899
1430.0583
1438.2198
1452.0666
1462.9124
1467.9848
1475.8910
1477.1124
1478.0473
1486.1823
1512.3356
1551.2535
1583.5617
1592.4239
1612.0015
1619.6592
2951.8569
2956.2414
2958.5030
2967.5373
2971.1853
2982.2196
2994.9093
3009.5574
3019.0452
3032.9070
3054.5136
3067.9325
3069.9546
3125.1685
3129.2208
3133.3636
3137.1071
3142.7788
3151.2715
3155.2978
3161.5243
3166.9828
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7251
1.7764
-1.7072
3.6737
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.0870
-110.5613
-126.8750
-5.2546
1.5532
-1.1009
Report data
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