GENERAL INFO
Title:
000107168
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85493
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 O 2
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:
-540.306413589
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4203
-1.0521
2.3579
2.6160
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.2047
-79.4351
-70.2612
-7.8803
-3.2719
-2.2673
JOB
|
Energies
Energy
Value
Units
SCF Done:
-540.306400154
Eh
Zero-point correction
0.234623
Eh
Thermal correction to Energy
0.248969
Eh
Thermal correction to Enthalpy
0.249913
Eh
Thermal correction to Gibbs Free Energy
0.193690
Eh
Sum of electronic and zero-point Energies
-540.071777
Eh
Sum of electronic and thermal Energies
-540.057431
Eh
Sum of electronic and thermal Enthalpies
-540.056487
Eh
Sum of electronic and thermal Free Energies
-540.112711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.8488
61.6732
82.9512
119.8410
132.3197
171.9365
178.1308
183.0217
201.2973
224.7260
245.3829
274.8710
302.9970
354.6429
358.3422
398.2695
439.4149
445.7162
463.4532
539.9580
562.8155
620.5096
641.0053
743.5350
758.7404
810.0685
845.0143
863.8523
936.0805
948.0831
976.9166
979.3407
990.0903
1016.3775
1033.1541
1058.2592
1071.9617
1114.0083
1116.3495
1124.5783
1161.0137
1201.0090
1235.8290
1261.5816
1295.5863
1307.9940
1319.2379
1385.0285
1387.8865
1391.2302
1398.5247
1402.8249
1406.7456
1452.0900
1457.6072
1464.4327
1466.7059
1473.1600
1474.2905
1476.6145
1484.3364
1670.4616
2981.5418
2983.2344
2986.2954
2989.7789
3055.2675
3065.3102
3071.2555
3073.1051
3075.0928
3076.9236
3084.6719
3093.5391
3097.7217
3106.2081
3111.6652
3137.1378
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5632
-2.2534
-1.2033
2.6159
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.2678
-73.4306
-75.3485
5.4575
-8.6969
3.2853
Report data
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