GENERAL INFO

Title: 000117962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -497.105595381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5127 -0.7206 -0.0002 2.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1891 -67.8114 -75.5898 -6.6142 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -497.105595457 Eh
Zero-point correction 0.198828 Eh
Thermal correction to Energy 0.208608 Eh
Thermal correction to Enthalpy 0.209552 Eh
Thermal correction to Gibbs Free Energy 0.164061 Eh
Sum of electronic and zero-point Energies -496.906767 Eh
Sum of electronic and thermal Energies -496.896988 Eh
Sum of electronic and thermal Enthalpies -496.896044 Eh
Sum of electronic and thermal Free Energies -496.941535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5134 0.7180 0.0002 2.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0447 -67.7992 -75.5898 6.7420 0.0004 0.0006

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