GENERAL INFO
Title:
000108847
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85718
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 17 N 3
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:
-783.081196247
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.3500
-0.5176
-0.9532
8.4201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.8307
-108.1219
-113.5920
1.9468
3.2981
-3.6586
JOB
|
Energies
Energy
Value
Units
SCF Done:
-783.081187420
Eh
Zero-point correction
0.291578
Eh
Thermal correction to Energy
0.309679
Eh
Thermal correction to Enthalpy
0.310623
Eh
Thermal correction to Gibbs Free Energy
0.241919
Eh
Sum of electronic and zero-point Energies
-782.789610
Eh
Sum of electronic and thermal Energies
-782.771508
Eh
Sum of electronic and thermal Enthalpies
-782.770564
Eh
Sum of electronic and thermal Free Energies
-782.839268
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2901
22.5517
41.8367
61.8422
62.1064
78.8149
100.7750
109.4184
123.9185
156.0395
174.3150
212.2433
226.0582
260.7152
305.3741
326.2532
355.5299
399.5562
404.9387
405.7160
443.8859
472.8271
517.1236
551.2313
551.7750
581.9003
632.9147
644.9432
666.0724
724.8966
743.1440
750.3239
773.2700
805.8492
814.9369
834.1542
867.2422
881.8700
895.2032
930.0029
952.2333
963.4739
997.0894
1003.6638
1006.1454
1008.4993
1011.4613
1042.9755
1052.4999
1075.8515
1077.4776
1109.3988
1110.3660
1184.3925
1190.3022
1197.7858
1207.5543
1233.7235
1242.9538
1247.6049
1259.1868
1287.1886
1290.1174
1297.5421
1303.0895
1331.4924
1333.4624
1352.3002
1356.9584
1377.1615
1389.5875
1413.7100
1418.7708
1463.6711
1464.6893
1472.6075
1476.9629
1481.3161
1488.2148
1501.6672
1501.9050
1556.5349
1563.5982
1617.5109
2174.3178
2954.2032
2966.3060
2971.6112
2973.6248
2981.3153
2994.0794
3014.1696
3029.5358
3050.1175
3070.2242
3074.1597
3113.8931
3119.0077
3154.1973
3154.9815
3175.2336
3179.2342
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.3458
0.2116
-1.0953
8.4200
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.7988
-106.4363
-115.2733
0.9185
-4.1149
1.1414
Report data
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