GENERAL INFO
Title:
000110921
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88760
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 16 O 3
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:
-577.385238813
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1418
2.5806
-3.3196
4.3569
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4735
-79.3539
-71.0678
-6.9799
-0.9469
5.0385
JOB
|
Energies
Energy
Value
Units
SCF Done:
-577.385260309
Eh
Zero-point correction
0.234276
Eh
Thermal correction to Energy
0.249234
Eh
Thermal correction to Enthalpy
0.250178
Eh
Thermal correction to Gibbs Free Energy
0.189384
Eh
Sum of electronic and zero-point Energies
-577.150985
Eh
Sum of electronic and thermal Energies
-577.136026
Eh
Sum of electronic and thermal Enthalpies
-577.135082
Eh
Sum of electronic and thermal Free Energies
-577.195876
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4273
31.8335
48.1985
60.3259
72.9679
85.8264
107.1382
119.8979
152.2764
194.5763
211.7138
254.9778
302.0781
355.6262
397.8802
418.3876
427.4477
478.5992
508.9811
605.2181
626.1141
672.3075
799.7681
872.0561
901.4728
919.7341
924.3447
951.4828
953.8871
971.8825
975.3865
990.8183
994.7138
998.8921
1011.0840
1012.1407
1056.2992
1078.6049
1117.0537
1143.5866
1149.3107
1197.7077
1202.4412
1213.6081
1224.4515
1278.4786
1281.8356
1282.3837
1314.4655
1324.7962
1328.4990
1367.0800
1380.8782
1391.2044
1431.1538
1435.0551
1460.6053
1463.8566
1469.7933
1476.1289
1664.3341
1666.2743
2894.2509
2904.2129
2909.3362
2934.4022
2948.6996
2963.9062
2991.1050
3013.0782
3090.9085
3091.1400
3091.5173
3115.9279
3121.3434
3201.0827
3201.4129
3530.4065
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8393
-2.9411
3.1026
4.3567
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.5734
-81.6644
-70.6105
4.9433
1.7874
3.9082
Report data
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