GENERAL INFO

Title: 000023362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -573.201723551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4182 -1.6957 0.6975 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0255 -83.3108 -80.1964 -5.6638 -0.7568 -3.2153

JOB |

Energies

Energy Value Units
SCF Done: -573.201700661 Eh
Zero-point correction 0.210931 Eh
Thermal correction to Energy 0.222634 Eh
Thermal correction to Enthalpy 0.223578 Eh
Thermal correction to Gibbs Free Energy 0.170920 Eh
Sum of electronic and zero-point Energies -572.990769 Eh
Sum of electronic and thermal Energies -572.979067 Eh
Sum of electronic and thermal Enthalpies -572.978122 Eh
Sum of electronic and thermal Free Energies -573.030780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 -1.6761 0.7519 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7842 -78.4783 -85.3399 3.5501 -4.0195 1.7381

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