GENERAL INFO
Title:
000110507
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88991
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 18 N 2 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:
-1258.94753295
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7829
-4.1910
-2.2859
5.0959
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.2900
-134.5255
-171.0987
15.0991
7.9108
18.1018
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1258.94751324
Eh
Zero-point correction
0.360653
Eh
Thermal correction to Energy
0.384182
Eh
Thermal correction to Enthalpy
0.385126
Eh
Thermal correction to Gibbs Free Energy
0.306425
Eh
Sum of electronic and zero-point Energies
-1258.586860
Eh
Sum of electronic and thermal Energies
-1258.563331
Eh
Sum of electronic and thermal Enthalpies
-1258.562387
Eh
Sum of electronic and thermal Free Energies
-1258.641089
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1698
24.0154
37.7950
55.7657
64.7467
74.2829
96.8328
116.6574
123.2456
138.6050
160.0491
169.7984
198.6135
220.8548
242.0771
274.5805
277.5833
278.5734
303.6512
310.9823
341.7456
364.5386
369.8776
377.3377
383.9630
416.8203
440.1437
444.5242
461.6434
477.0796
481.6558
519.4019
522.3433
525.5398
537.8475
544.7891
568.8151
575.5125
580.5618
609.3011
631.7208
648.4277
679.0166
682.6170
715.6650
723.1150
727.5114
745.5286
752.8560
758.6422
764.3428
781.4020
799.1229
813.3877
817.1938
835.4424
843.7178
846.5326
857.1328
864.2558
888.7768
912.4331
922.1619
935.5603
943.0430
972.3345
973.8649
974.0996
986.0596
988.2492
999.9534
1013.1669
1060.7030
1101.8305
1111.8565
1116.4457
1129.2267
1154.7279
1158.7261
1168.4476
1171.1266
1176.7779
1214.9237
1215.8895
1221.3297
1225.4017
1243.9910
1251.6986
1261.6116
1281.8978
1306.2777
1325.5588
1329.2736
1354.2569
1372.2244
1374.2779
1403.1451
1415.4244
1423.6415
1435.9219
1450.2905
1457.4032
1461.3966
1465.1164
1473.6620
1488.4945
1501.6008
1532.7604
1539.9952
1572.4581
1584.0844
1584.8759
1600.7752
1617.2219
1627.3922
1632.2789
1635.5437
2956.7612
3043.4406
3111.1656
3119.9401
3121.9721
3125.9472
3133.9440
3139.9541
3140.9464
3147.1185
3155.2930
3164.9411
3167.4731
3200.5940
3203.1848
3399.4335
3604.7332
3615.9617
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7017
4.7615
-0.6316
5.0958
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.3845
-126.2408
-178.5519
17.3387
-2.0448
-1.0855
Report data
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