GENERAL INFO
Title:
000068205
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40624
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 14 O 5
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:
-1145.21717143
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8773
1.6804
1.6788
3.0276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.5333
-147.1813
-132.1263
9.2376
5.0116
0.6362
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1145.21716840
Eh
Zero-point correction
0.288618
Eh
Thermal correction to Energy
0.309075
Eh
Thermal correction to Enthalpy
0.310019
Eh
Thermal correction to Gibbs Free Energy
0.238477
Eh
Sum of electronic and zero-point Energies
-1144.928550
Eh
Sum of electronic and thermal Energies
-1144.908094
Eh
Sum of electronic and thermal Enthalpies
-1144.907150
Eh
Sum of electronic and thermal Free Energies
-1144.978691
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.0034
30.8502
39.4142
52.2593
57.3293
97.5826
125.7001
130.7685
161.2902
191.8144
192.5405
232.1721
261.9473
275.0666
294.4308
309.8097
328.7412
347.8508
352.6961
355.9512
378.2054
406.1342
413.3232
448.4951
456.2948
458.0539
470.5511
504.7472
554.2241
564.3190
588.5385
588.8537
600.3206
601.0520
607.0556
619.0280
640.2979
693.1125
698.6917
708.5388
726.1251
740.8113
752.0086
757.7779
787.8279
799.2937
816.0827
830.7892
832.9448
841.1416
844.7930
852.3365
898.2024
924.5181
952.2599
962.2720
975.1342
975.4308
999.6782
1001.7951
1056.5746
1076.0145
1089.5048
1093.2285
1130.8098
1131.0153
1157.9253
1164.2022
1171.2874
1177.3519
1180.0967
1196.6786
1200.5639
1218.8337
1247.4930
1254.5456
1289.8735
1298.2901
1303.2686
1314.6187
1318.3298
1384.5160
1396.4756
1398.9622
1426.8806
1435.6852
1439.9912
1473.8813
1495.0197
1505.5570
1570.9689
1588.4860
1607.4032
1609.6696
1624.8497
1631.6508
1644.5000
3065.4548
3129.5181
3129.7203
3141.6927
3142.4835
3143.3866
3147.6647
3154.9099
3170.9244
3178.6733
3178.9889
3502.4928
3583.1094
3583.3959
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2473
1.3067
1.5525
3.0278
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.8147
-150.0772
-132.8636
6.7511
5.2019
-0.9467
Report data
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