GENERAL INFO
Title:
000146866
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87245
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 18 N 6 O 1
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:
-1289.29723248
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0440
-6.9154
0.4223
8.5699
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.1650
-141.3150
-180.8697
2.9892
2.0868
-2.6021
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1289.29725639
Eh
Zero-point correction
0.367620
Eh
Thermal correction to Energy
0.391706
Eh
Thermal correction to Enthalpy
0.392650
Eh
Thermal correction to Gibbs Free Energy
0.313870
Eh
Sum of electronic and zero-point Energies
-1288.929636
Eh
Sum of electronic and thermal Energies
-1288.905550
Eh
Sum of electronic and thermal Enthalpies
-1288.904606
Eh
Sum of electronic and thermal Free Energies
-1288.983386
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2985
32.7251
54.8229
58.7999
67.0776
79.1582
110.1137
118.6810
135.7991
146.3734
153.9307
155.4546
178.8205
191.1671
212.5953
215.9178
227.7682
253.6216
259.6186
271.3747
299.0180
314.7024
329.6314
342.2126
401.6347
417.7855
421.1781
426.0425
444.0190
451.5749
485.3415
522.2399
543.6514
550.2325
562.5893
569.5622
575.2824
590.9921
624.0045
627.7067
632.0373
636.1041
642.3215
664.8213
677.3199
691.6118
706.8912
734.7310
746.3601
756.4666
758.7026
761.4583
762.6653
769.4672
787.1817
813.5681
844.4679
855.4397
868.1291
875.3694
894.7443
905.0328
914.6153
939.8370
948.9399
959.5987
970.4387
982.3860
990.4051
1001.0440
1009.1644
1062.8668
1069.5019
1090.2019
1093.6621
1097.3887
1124.1741
1130.3719
1140.7150
1156.7198
1162.6560
1167.9470
1209.2155
1222.8420
1233.3088
1236.1382
1240.3410
1254.4375
1271.1108
1274.5341
1290.0050
1309.3769
1321.7083
1335.9890
1361.9684
1374.6884
1396.2476
1402.5791
1428.8496
1429.1220
1437.1239
1441.9427
1443.6454
1448.7054
1461.3242
1473.5071
1475.2980
1483.0020
1483.7156
1487.1900
1498.9084
1530.2388
1552.6198
1563.6030
1581.2960
1590.6643
1602.3532
1618.1433
1631.3801
1646.6271
2953.8277
2957.9725
3043.0246
3052.8280
3121.8272
3122.2158
3128.9565
3129.6279
3137.8415
3141.7700
3155.0654
3161.1154
3164.5624
3187.9690
3188.9454
3232.2125
3597.3727
3603.7072
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0420
6.9224
0.3080
8.5695
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.6215
-141.9776
-181.1952
-2.8149
-2.1450
0.1065
Report data
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