GENERAL INFO
Title:
000065188
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38607
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 12 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:
-765.379970794
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6052
-4.7925
0.0164
8.1607
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.4792
-95.0421
-100.7960
-16.2269
-0.0097
0.0086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-765.379965224
Eh
Zero-point correction
0.221983
Eh
Thermal correction to Energy
0.235444
Eh
Thermal correction to Enthalpy
0.236388
Eh
Thermal correction to Gibbs Free Energy
0.182784
Eh
Sum of electronic and zero-point Energies
-765.157982
Eh
Sum of electronic and thermal Energies
-765.144522
Eh
Sum of electronic and thermal Enthalpies
-765.143577
Eh
Sum of electronic and thermal Free Energies
-765.197182
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-30.2922
66.3929
100.4707
134.5752
163.7525
186.8817
230.9808
233.9481
253.5796
262.7201
303.5544
323.1257
362.8224
386.1164
408.5639
422.5905
452.7081
464.9607
493.2767
541.2335
546.6435
558.4858
608.6893
645.0020
670.0135
699.9666
721.9838
746.3234
761.8300
781.2573
787.2125
821.5555
824.2676
870.9682
871.1976
887.4630
903.6620
921.4198
944.0195
974.8330
982.6203
996.7372
1037.7199
1102.7036
1109.0564
1172.9840
1180.9530
1189.4561
1201.6149
1225.7349
1248.1355
1264.3028
1286.4250
1357.3352
1373.8438
1384.2653
1395.2339
1408.6527
1445.6393
1450.4264
1458.2177
1469.8677
1480.2294
1489.7476
1544.6316
1593.8126
1629.7908
1660.1939
1681.3991
2989.8328
2993.0182
3088.5368
3094.2841
3105.3878
3109.0908
3118.9610
3122.3799
3131.2801
3147.1313
3188.5100
3190.1027
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.5520
4.8649
0.0129
8.1607
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.5295
-95.0434
-100.7958
-16.5871
0.0193
-0.0119
Report data
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