GENERAL INFO
Title:
000107456
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85029
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 18 N 2
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:
-881.192948746
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1766
1.9912
0.9248
2.2026
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.2663
-117.4349
-129.4019
1.5804
0.6457
2.7553
JOB
|
Energies
Energy
Value
Units
SCF Done:
-881.192945935
Eh
Zero-point correction
0.321709
Eh
Thermal correction to Energy
0.340326
Eh
Thermal correction to Enthalpy
0.341270
Eh
Thermal correction to Gibbs Free Energy
0.273304
Eh
Sum of electronic and zero-point Energies
-880.871236
Eh
Sum of electronic and thermal Energies
-880.852620
Eh
Sum of electronic and thermal Enthalpies
-880.851676
Eh
Sum of electronic and thermal Free Energies
-880.919641
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.0485
37.3772
40.6421
53.1935
64.1753
80.3373
94.7183
136.8273
159.5297
181.4077
223.2262
237.3584
264.5391
295.7727
317.0494
348.8203
401.9092
404.8860
407.2785
411.3725
428.3307
453.9389
486.1121
516.0779
558.3976
562.9832
599.2684
612.7494
614.3958
616.3807
661.2994
691.3411
696.7088
700.7541
732.6827
750.3789
764.8756
765.5511
774.9757
831.4081
849.3863
853.0869
896.3045
909.4777
926.5973
928.4602
945.9442
965.5692
977.8444
982.6470
982.9359
984.5971
986.4615
987.2762
991.4806
1006.0039
1021.2585
1022.6112
1026.6349
1028.5483
1051.6472
1077.0013
1081.2953
1089.8378
1097.2319
1169.9367
1170.8457
1171.6472
1179.7120
1184.0294
1190.7491
1202.6568
1275.9563
1306.0709
1314.1744
1323.2333
1324.8755
1374.7666
1380.7911
1387.0520
1387.9543
1431.8376
1438.2305
1446.9655
1452.4332
1471.1304
1475.6914
1478.8742
1488.2913
1524.5802
1582.0511
1583.2436
1590.5973
1600.9082
1609.6867
1610.9335
2982.0963
3070.9702
3108.8119
3124.1218
3126.2617
3127.8946
3134.2510
3134.8027
3135.5760
3150.1089
3150.4741
3155.8176
3156.7914
3161.7555
3166.9597
3169.2599
3171.7567
3178.2951
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0223
2.1070
0.6430
2.2030
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.5161
-116.4861
-130.0070
1.7442
0.6237
0.9492
Report data
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