GENERAL INFO
Title:
000066681
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39260
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 19 N 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:
-827.133968847
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0110
1.6659
-0.0030
1.6660
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.8229
-119.7078
-120.7340
0.0306
0.4374
-0.0003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-827.134059152
Eh
Zero-point correction
0.330317
Eh
Thermal correction to Energy
0.347896
Eh
Thermal correction to Enthalpy
0.348841
Eh
Thermal correction to Gibbs Free Energy
0.281947
Eh
Sum of electronic and zero-point Energies
-826.803742
Eh
Sum of electronic and thermal Energies
-826.786163
Eh
Sum of electronic and thermal Enthalpies
-826.785219
Eh
Sum of electronic and thermal Free Energies
-826.852112
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.9803
27.5877
37.9863
44.2079
47.3963
63.8461
127.2767
148.1002
174.6543
194.1093
240.7290
266.2731
316.6372
329.2851
386.1558
404.9437
404.9897
416.2081
458.1980
459.7112
501.2242
524.5114
534.3038
590.4207
612.7109
616.1498
616.5749
634.8720
690.2885
704.8801
706.3731
735.6934
739.9823
751.0879
751.6604
786.7502
790.6884
814.0566
857.9770
859.4743
870.6529
904.3076
906.2733
954.4371
956.9724
969.8678
974.7360
977.0329
981.7596
981.9273
989.4034
989.4124
997.2858
998.9871
1023.3772
1026.5558
1026.5675
1055.1600
1082.8600
1088.9376
1090.7501
1162.6868
1171.8448
1171.8737
1172.8806
1185.8651
1186.2398
1195.9540
1200.3056
1205.9612
1230.7642
1269.0308
1299.6860
1303.5120
1333.3073
1346.6556
1348.0762
1378.3712
1383.9798
1388.3614
1403.4000
1439.2759
1442.0735
1447.1874
1466.9714
1473.3377
1484.0567
1486.3953
1502.5313
1576.2065
1594.3842
1595.0389
1614.0055
1614.1815
1619.4764
2965.6909
2971.4642
3022.4225
3026.0105
3110.6707
3110.7264
3121.1381
3124.6494
3124.7653
3126.7016
3136.7311
3136.7993
3145.4558
3147.6542
3148.2482
3149.8033
3162.8529
3162.9549
3166.4175
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0004
-1.6657
-0.0008
1.6657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.8499
-119.7130
-120.7014
-0.0035
0.5869
-0.0027
Report data
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