GENERAL INFO
Title:
000058937
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38052
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 19 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:
-784.279167156
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9541
6.6511
0.0253
6.7192
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.1705
-117.5485
-115.7519
27.2760
-0.1614
2.9384
JOB
|
Energies
Energy
Value
Units
SCF Done:
-784.279113576
Eh
Zero-point correction
0.318340
Eh
Thermal correction to Energy
0.335159
Eh
Thermal correction to Enthalpy
0.336103
Eh
Thermal correction to Gibbs Free Energy
0.272490
Eh
Sum of electronic and zero-point Energies
-783.960773
Eh
Sum of electronic and thermal Energies
-783.943954
Eh
Sum of electronic and thermal Enthalpies
-783.943010
Eh
Sum of electronic and thermal Free Energies
-784.006624
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.6785
43.6677
47.8951
80.7083
101.0731
122.5319
131.8586
174.3250
201.8098
228.9890
239.8035
252.5407
306.9849
315.4364
383.8788
396.9674
403.9633
419.7316
439.8844
450.1317
464.9535
495.7974
530.0743
531.1436
557.4154
594.4305
608.7932
657.6642
685.8690
742.1174
757.7959
777.6282
783.5820
801.9083
807.4442
817.1098
820.5050
855.3255
855.8197
905.8727
908.4644
913.7503
951.5242
960.9770
990.7500
1012.9280
1033.2645
1050.0263
1058.5523
1081.9842
1094.5100
1106.4131
1122.4885
1145.3186
1152.4531
1155.5617
1168.6543
1189.1355
1226.6434
1241.5990
1255.7615
1262.6311
1266.5233
1284.8792
1288.4202
1296.6410
1304.9227
1322.1341
1331.5150
1341.9917
1345.4788
1349.3104
1366.5241
1389.7323
1391.9909
1420.6223
1453.1796
1458.8704
1462.1729
1462.9604
1468.1114
1469.4379
1471.7016
1475.0248
1484.9217
1563.2474
1584.8762
1627.8227
2171.5704
2815.7168
2826.3759
2852.3990
2968.9246
2984.3518
2984.7411
2986.9737
3017.9007
3023.4222
3031.9360
3037.0074
3045.7141
3055.2639
3055.8678
3141.4750
3154.4003
3168.5679
3224.1488
3609.8754
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5433
-6.6824
0.4476
6.7194
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.1362
-121.6772
-115.4662
28.0800
-1.6542
-2.1079
Report data
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