GENERAL INFO
Title:
000110821
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88830
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-674.912222102
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0586
0.8170
0.6551
1.0489
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.1387
-91.9813
-101.3825
-2.7588
3.9267
3.3289
JOB
|
Energies
Energy
Value
Units
SCF Done:
-674.912144044
Eh
Zero-point correction
0.305912
Eh
Thermal correction to Energy
0.321921
Eh
Thermal correction to Enthalpy
0.322865
Eh
Thermal correction to Gibbs Free Energy
0.260051
Eh
Sum of electronic and zero-point Energies
-674.606232
Eh
Sum of electronic and thermal Energies
-674.590223
Eh
Sum of electronic and thermal Enthalpies
-674.589279
Eh
Sum of electronic and thermal Free Energies
-674.652093
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2192
29.1549
44.5659
51.4726
69.2749
89.6993
126.4566
145.1034
215.9780
227.1544
257.1464
265.9109
320.8268
344.6912
389.3495
402.6753
406.1763
476.0964
501.4151
560.7191
572.7602
589.7687
615.9642
617.7342
682.8945
704.3112
707.8797
747.5850
763.1765
781.8606
807.3826
821.4870
851.8403
860.5913
904.2577
914.7118
926.2257
946.8661
973.9051
983.7830
990.5162
990.5629
992.3461
997.2350
1012.0542
1025.1042
1027.8412
1042.1854
1073.8459
1082.5513
1111.5231
1129.7904
1149.8893
1168.9397
1169.9148
1172.9245
1179.9287
1187.7424
1206.9092
1220.2634
1255.7952
1277.0618
1293.6031
1313.5204
1327.6467
1347.9329
1357.6126
1382.6460
1386.4376
1389.2421
1439.3777
1440.8773
1455.8139
1468.0146
1473.4762
1479.8844
1482.7677
1484.8700
1500.3515
1592.9120
1593.9875
1612.0610
1614.4140
2848.5146
2861.6179
2969.8713
2976.6148
3019.8397
3050.0545
3069.7724
3090.5537
3109.8317
3115.0527
3120.5369
3121.8680
3133.1649
3133.7180
3143.8070
3144.4194
3159.4459
3161.5677
3427.2661
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1124
-0.8397
0.6183
1.0489
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.8430
-92.1468
-101.6413
-2.9840
-3.9368
-3.0972
Report data
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