GENERAL INFO
Title:
000058284
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35465
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 16 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:
-842.001064201
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5295
-1.0604
-1.3663
5.7937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.1185
-108.5937
-127.5333
-5.8936
-6.4435
4.1485
JOB
|
Energies
Energy
Value
Units
SCF Done:
-842.001054260
Eh
Zero-point correction
0.295537
Eh
Thermal correction to Energy
0.312886
Eh
Thermal correction to Enthalpy
0.313830
Eh
Thermal correction to Gibbs Free Energy
0.249966
Eh
Sum of electronic and zero-point Energies
-841.705518
Eh
Sum of electronic and thermal Energies
-841.688169
Eh
Sum of electronic and thermal Enthalpies
-841.687224
Eh
Sum of electronic and thermal Free Energies
-841.751088
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.7360
46.4064
58.5913
87.9422
108.2005
121.0746
125.4910
165.3786
181.3694
197.1411
218.4595
232.4064
273.8208
291.2260
344.2828
348.6021
377.0836
410.0693
434.3291
458.9400
465.1100
493.0492
511.5662
549.8497
562.3900
577.8851
589.2774
619.6991
643.1305
668.4076
692.4273
736.4156
753.0822
772.2775
784.0341
795.5225
831.7886
839.5089
844.3215
876.5722
882.7535
927.4390
929.4506
944.9894
947.0021
947.5268
979.1673
985.9785
1008.5795
1019.3934
1043.0256
1059.9724
1079.4150
1092.5181
1095.4858
1100.4241
1143.7287
1148.6425
1167.4341
1170.0599
1200.6942
1220.9714
1234.7901
1241.5717
1282.8176
1294.4452
1343.8941
1351.6255
1371.9753
1390.0679
1397.8412
1417.3151
1423.1371
1437.9070
1441.5424
1447.7811
1453.9629
1459.3206
1470.2299
1476.1742
1485.3307
1495.1438
1508.0087
1574.5442
1599.1319
1609.4543
1615.2624
1620.0537
1642.8308
2956.7463
2965.5243
2993.9518
3029.6486
3041.1096
3090.2200
3114.0226
3116.8016
3118.7122
3122.9884
3127.3620
3138.6609
3139.8558
3142.4417
3158.6690
3164.1852
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5927
-1.1488
0.9814
5.7932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.5457
-107.9668
-128.8488
6.2725
-3.0739
-0.4058
Report data
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