GENERAL INFO
Title:
000058531
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35330
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 13 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:
-666.546585951
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8564
-0.4854
0.1232
2.8999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1997
-85.7616
-88.3211
-0.9875
-1.2039
-6.1080
JOB
|
Energies
Energy
Value
Units
SCF Done:
-666.546552669
Eh
Zero-point correction
0.234032
Eh
Thermal correction to Energy
0.247192
Eh
Thermal correction to Enthalpy
0.248137
Eh
Thermal correction to Gibbs Free Energy
0.194184
Eh
Sum of electronic and zero-point Energies
-666.312521
Eh
Sum of electronic and thermal Energies
-666.299360
Eh
Sum of electronic and thermal Enthalpies
-666.298416
Eh
Sum of electronic and thermal Free Energies
-666.352368
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.7215
55.6889
83.7466
123.3535
170.5046
181.0110
208.2115
238.3707
289.7595
319.0032
343.3825
408.3938
434.3457
455.2333
470.9942
474.1088
519.5835
536.7530
579.3039
641.8296
651.3770
658.8691
692.0127
727.6158
747.8010
782.0979
790.0081
803.1277
814.4779
837.7375
881.5966
911.9492
917.6431
931.9462
955.9499
964.9193
981.6082
994.7530
1021.4741
1053.4262
1071.7072
1080.8416
1104.2280
1124.5719
1149.5586
1169.9812
1172.8561
1189.4054
1204.8388
1234.0919
1257.0057
1282.7280
1305.0118
1316.0245
1366.8873
1404.9117
1414.4990
1419.0165
1436.9840
1455.6600
1476.8878
1500.3642
1514.3188
1579.8997
1585.3586
1592.0118
1629.4307
1648.5183
2966.6255
2982.1456
3036.5762
3056.2731
3122.2062
3125.3868
3134.7426
3141.5526
3152.1308
3159.7459
3166.2852
3569.4923
3719.6243
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8060
0.7298
-0.0291
2.8995
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.5432
-81.6883
-92.5366
-2.0195
1.0597
2.9169
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