GENERAL INFO
Title:
000119566
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90469
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 13 N 1 O 4
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:
-1124.08631130
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.2199
3.8172
-0.0892
9.0634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.3657
-119.1768
-152.0749
-0.1077
-1.8682
4.7562
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1124.08632220
Eh
Zero-point correction
0.279901
Eh
Thermal correction to Energy
0.298182
Eh
Thermal correction to Enthalpy
0.299126
Eh
Thermal correction to Gibbs Free Energy
0.234061
Eh
Sum of electronic and zero-point Energies
-1123.806421
Eh
Sum of electronic and thermal Energies
-1123.788140
Eh
Sum of electronic and thermal Enthalpies
-1123.787196
Eh
Sum of electronic and thermal Free Energies
-1123.852261
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-17.3441
34.0436
51.0303
61.5043
93.4516
136.9895
141.0124
173.2039
192.7854
219.4347
237.3501
242.1433
269.3579
274.8871
286.5049
303.0611
334.5111
349.1720
364.1948
392.9487
420.3119
428.9307
490.0598
496.2556
506.9296
508.6944
512.6670
531.2539
544.6973
559.5450
577.9896
591.5873
619.6319
640.9170
659.5247
689.2366
699.2056
713.2212
746.8743
749.7736
768.8475
794.1713
801.9240
816.2707
835.5453
852.4978
859.2197
876.6476
890.0885
924.5557
937.2807
952.1310
966.9295
981.0947
983.8913
991.3535
997.6273
1014.2545
1026.6044
1055.4754
1116.5573
1127.6528
1157.1379
1158.8538
1169.1215
1175.1472
1182.6091
1185.8118
1201.3024
1202.7133
1229.2522
1256.4002
1288.5179
1289.9790
1293.0437
1322.7327
1336.3821
1341.9403
1361.5335
1380.1306
1395.9797
1397.6786
1413.6258
1422.2387
1438.3733
1450.3885
1469.3003
1487.3118
1502.6737
1550.8624
1590.1879
1600.8716
1607.7265
1629.8008
1664.7539
2918.4310
2934.6653
3121.3778
3125.5484
3133.7164
3134.0199
3145.0681
3163.8062
3170.9286
3189.5565
3217.4666
3512.3903
3525.3538
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.2904
3.6615
-0.0915
9.0634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.2118
-119.3558
-152.0490
0.2662
-1.8242
4.8343
Report data
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