GENERAL INFO
Title:
000064189
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40172
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 20 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:
-768.299984149
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7338
-3.1227
-0.0002
3.5717
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0698
-107.4920
-115.9043
3.0543
0.0006
0.0003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-768.299984602
Eh
Zero-point correction
0.334721
Eh
Thermal correction to Energy
0.347793
Eh
Thermal correction to Enthalpy
0.348737
Eh
Thermal correction to Gibbs Free Energy
0.296058
Eh
Sum of electronic and zero-point Energies
-767.965264
Eh
Sum of electronic and thermal Energies
-767.952191
Eh
Sum of electronic and thermal Enthalpies
-767.951247
Eh
Sum of electronic and thermal Free Energies
-768.003927
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.1703
57.6629
93.1321
175.5593
230.8194
239.3763
251.3071
292.8652
293.1539
347.9611
375.8009
391.2076
396.0267
413.3564
421.3907
441.8817
451.1583
512.5062
558.3236
580.9044
597.2180
614.3152
635.7906
636.1982
669.8517
713.0683
752.1109
753.0695
771.0604
781.5593
805.8500
811.4953
855.3223
856.1703
867.8993
869.6868
870.4245
879.8079
934.2853
938.5337
939.1204
944.4024
967.2469
970.1649
974.3786
981.9628
1006.2767
1041.2957
1049.1700
1049.6031
1051.9964
1100.7625
1101.0834
1104.7825
1106.8313
1110.7414
1111.8058
1159.0532
1178.0866
1179.9357
1206.9007
1214.9088
1250.9277
1254.0982
1261.6197
1285.0213
1288.3986
1289.9798
1291.9127
1307.4488
1311.6745
1318.7756
1323.4209
1335.3855
1341.6899
1343.8453
1353.5958
1358.1041
1360.1814
1412.8206
1442.0223
1448.8507
1449.0439
1459.6515
1460.0886
1464.7445
1473.2602
1480.8545
1510.2291
1593.8640
1632.3571
2950.7613
2956.2964
2958.9210
2963.4186
2963.6055
2988.8525
2991.4609
2997.2462
3008.3870
3016.1062
3017.7315
3022.5226
3026.0426
3028.4301
3056.1960
3127.0798
3139.2821
3154.8786
3168.7123
3596.9628
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7324
-3.1235
-0.0002
3.5717
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5268
-107.5978
-115.9043
3.4971
0.0006
0.0003
Report data
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