GENERAL INFO
Title:
000107276
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85237
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 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:
-652.375006579
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1900
0.6984
-2.0314
2.1565
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.2294
-89.1317
-83.7229
-4.0545
1.8540
-2.8373
JOB
|
Energies
Energy
Value
Units
SCF Done:
-652.374991631
Eh
Zero-point correction
0.228000
Eh
Thermal correction to Energy
0.240781
Eh
Thermal correction to Enthalpy
0.241725
Eh
Thermal correction to Gibbs Free Energy
0.187659
Eh
Sum of electronic and zero-point Energies
-652.146992
Eh
Sum of electronic and thermal Energies
-652.134210
Eh
Sum of electronic and thermal Enthalpies
-652.133266
Eh
Sum of electronic and thermal Free Energies
-652.187333
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-19.2807
31.3752
42.5832
72.9391
120.5771
138.0471
167.5650
224.1690
241.8528
279.2734
320.1041
330.0036
375.5579
406.3593
440.5650
458.4175
482.5146
557.5312
633.0821
657.4262
699.9270
712.7857
772.3827
776.2723
812.6045
857.1226
864.7967
873.8147
898.6086
940.0783
964.2538
971.8464
986.5189
994.7747
1007.5079
1016.2150
1038.3280
1047.1986
1062.0263
1083.7685
1121.3957
1172.3188
1185.2331
1208.0754
1209.8289
1221.3162
1239.9106
1258.3710
1295.2292
1305.2868
1314.1762
1321.8448
1350.6071
1370.7574
1389.5057
1396.4956
1402.3619
1458.4282
1470.6298
1473.4010
1475.4110
1503.4547
1582.3803
1623.5986
2926.1168
2974.6886
2980.8719
2994.9668
3054.2960
3055.9470
3085.0115
3087.7369
3105.2699
3118.8954
3123.4760
3148.5972
3154.5728
3559.1744
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1910
-0.3135
2.1248
2.1563
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.8647
-90.4523
-82.5388
0.9234
-2.6822
-1.4940
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