GENERAL INFO
Title:
TBD
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193265
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C7H13N3
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-438.550622380
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6106
3.8177
1.0496
4.7425
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.8803
-62.7163
-63.0051
-5.4957
0.9260
-0.4971
JOB
|
Energies
Energy
Value
Units
SCF Done:
-438.550622380
Eh
Zero-point correction
0.204744
Eh
Thermal correction to Energy
0.217957
Eh
Thermal correction to Enthalpy
0.219138
Eh
Thermal correction to Gibbs Free Energy
0.164175
Eh
Sum of electronic and zero-point Energies
-438.345878
Eh
Sum of electronic and thermal Energies
-438.332666
Eh
Sum of electronic and thermal Enthalpies
-438.331484
Eh
Sum of electronic and thermal Free Energies
-438.386447
Eh
IR spectrum
Selected frequency:
.... select ....
Base
92.2860
114.0902
192.8974
243.2488
318.2465
338.7328
372.5593
451.7276
474.8185
503.7449
565.1789
610.5527
700.8443
720.6434
765.0734
871.2661
885.7976
893.8293
896.9640
929.4771
942.4084
1023.2287
1028.6140
1089.0618
1111.9627
1123.0409
1130.6802
1184.9029
1193.8852
1217.7998
1227.4399
1238.7819
1262.3196
1282.0954
1301.8588
1326.6792
1335.1881
1362.0117
1371.9610
1376.9514
1389.2681
1428.6025
1441.3806
1453.2246
1456.4601
1462.7941
1470.4250
1480.0242
1523.5591
1679.6621
2956.9854
2963.0039
2968.2793
2973.2345
3030.3496
3041.2048
3041.8918
3061.3650
3061.3963
3089.0603
3096.9717
3109.1731
3621.1076
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6106
3.8177
1.0496
4.7425
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.8803
-62.7163
-63.0051
-5.4957
0.9260
-0.4971
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