GENERAL INFO

Title: 000007472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2
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: -420.969435971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1970 -0.0001 0.0028 0.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5200 -53.7370 -66.9972 0.0006 0.0102 0.5978

JOB |

Energies

Energy Value Units
SCF Done: -420.969433662 Eh
Zero-point correction 0.185430 Eh
Thermal correction to Energy 0.196366 Eh
Thermal correction to Enthalpy 0.197310 Eh
Thermal correction to Gibbs Free Energy 0.148701 Eh
Sum of electronic and zero-point Energies -420.784004 Eh
Sum of electronic and thermal Energies -420.773068 Eh
Sum of electronic and thermal Enthalpies -420.772124 Eh
Sum of electronic and thermal Free Energies -420.820733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1971 0.0000 0.0028 0.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5507 -53.7100 -67.0241 0.0000 -0.0064 -0.0251

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