GENERAL INFO
Title:
000289579
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183296
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C11H12O3
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:
-651.183393943
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1725
-1.4097
0.7521
4.4680
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.9325
-88.9254
-76.7093
4.8299
6.2185
0.9084
JOB
|
Energies
Energy
Value
Units
SCF Done:
-651.183405019
Eh
Zero-point correction
0.204865
Eh
Thermal correction to Energy
0.217633
Eh
Thermal correction to Enthalpy
0.218577
Eh
Thermal correction to Gibbs Free Energy
0.164998
Eh
Sum of electronic and zero-point Energies
-650.978540
Eh
Sum of electronic and thermal Energies
-650.965772
Eh
Sum of electronic and thermal Enthalpies
-650.964828
Eh
Sum of electronic and thermal Free Energies
-651.018407
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.0669
49.5214
77.7162
107.9203
128.5985
200.1751
217.0031
254.7512
275.2248
303.4928
355.7580
394.1500
404.6589
433.5748
484.9490
495.2043
568.0277
591.1468
615.2382
669.5681
698.4406
725.9846
734.1889
796.6776
824.6657
848.9972
866.6772
870.8922
881.0717
895.4199
929.1064
994.5199
1000.1403
1017.3473
1039.6901
1070.7708
1078.5656
1104.1302
1110.4633
1133.0832
1150.7917
1160.4708
1208.8717
1229.5018
1245.7389
1253.1138
1263.8597
1312.1095
1336.7889
1355.7696
1388.9726
1415.7322
1446.6189
1457.1638
1467.4697
1468.2973
1484.0494
1566.7959
1625.0804
1653.8207
2985.3529
2991.6167
2995.2359
3005.2571
3074.1327
3082.6974
3094.1902
3104.0847
3108.4231
3213.0034
3230.0564
3267.8373
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2047
-1.2792
0.8055
4.4682
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.0601
-89.1192
-76.9001
5.1783
6.4002
0.9542
Report data
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