GENERAL INFO
Title:
000108520
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85930
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 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:
-465.206392025
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0831
-1.2023
0.4121
1.2737
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.6350
-70.6032
-67.7941
4.2874
1.4479
-1.1190
JOB
|
Energies
Energy
Value
Units
SCF Done:
-465.206384394
Eh
Zero-point correction
0.234252
Eh
Thermal correction to Energy
0.246442
Eh
Thermal correction to Enthalpy
0.247386
Eh
Thermal correction to Gibbs Free Energy
0.195242
Eh
Sum of electronic and zero-point Energies
-464.972132
Eh
Sum of electronic and thermal Energies
-464.959942
Eh
Sum of electronic and thermal Enthalpies
-464.958998
Eh
Sum of electronic and thermal Free Energies
-465.011143
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3688
77.6352
86.6957
119.1085
123.2894
179.0628
199.0399
270.3318
291.1967
342.9166
374.2570
408.3906
413.0014
461.1992
478.4719
485.8313
523.2520
660.2358
712.0074
777.3557
806.3814
817.5845
842.1053
865.4682
929.3212
938.4640
948.4098
973.5486
989.7806
992.3686
1010.2344
1033.6619
1042.3280
1069.0118
1082.4156
1141.4650
1159.9711
1189.2848
1213.2050
1232.2173
1247.3936
1284.3255
1292.5759
1314.0748
1319.0820
1354.2862
1367.2370
1389.6630
1400.6356
1430.0509
1434.7419
1452.1370
1455.3308
1462.9214
1464.9320
1471.6688
1474.8712
1670.6922
1701.8417
2941.0247
2944.8902
2959.2579
2965.9260
2975.8377
2979.3899
3030.9647
3035.7718
3049.1379
3054.0447
3073.1182
3083.2170
3084.0992
3090.1193
3101.6853
3186.9536
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1009
1.2008
0.4127
1.2737
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.5989
-70.7444
-67.7677
4.1537
-1.5495
1.0332
Report data
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