GENERAL INFO
Title:
000055830
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36883
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 11 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:
-403.747234021
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0569
0.2038
0.4920
2.1247
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-53.3812
-53.0379
-64.1173
0.5436
-0.5364
0.0738
JOB
|
Energies
Energy
Value
Units
SCF Done:
-403.747231919
Eh
Zero-point correction
0.177179
Eh
Thermal correction to Energy
0.185807
Eh
Thermal correction to Enthalpy
0.186751
Eh
Thermal correction to Gibbs Free Energy
0.143889
Eh
Sum of electronic and zero-point Energies
-403.570053
Eh
Sum of electronic and thermal Energies
-403.561425
Eh
Sum of electronic and thermal Enthalpies
-403.560481
Eh
Sum of electronic and thermal Free Energies
-403.603343
Eh
IR spectrum
Selected frequency:
.... select ....
Base
112.0399
132.9782
164.7403
205.5478
260.4726
281.7623
418.1041
441.2791
518.3318
541.7053
552.3837
613.8784
712.8605
729.6747
748.9171
786.1588
839.8005
859.6812
919.0551
953.5730
962.0702
994.9005
1019.8569
1052.7599
1077.9945
1107.6171
1119.9976
1160.6252
1167.8766
1171.2616
1202.1650
1228.4727
1273.6202
1292.7944
1301.7877
1364.5997
1409.1391
1435.1607
1451.2472
1458.7249
1471.5620
1479.3931
1481.5524
1511.3102
1598.0557
1624.4712
2900.2808
2907.1147
2983.3083
3030.1605
3040.0284
3064.7848
3081.1317
3119.4743
3126.9432
3145.6197
3161.6128
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0579
0.2255
0.4785
2.1248
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-53.7932
-53.0441
-64.1294
0.5501
-0.4097
0.0436
Report data
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