GENERAL INFO

Title: 000010739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6411
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: -573.165544393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1901 -1.1534 0.2588 1.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1466 -71.4987 -84.9214 -3.3043 1.9498 -1.1521

JOB |

Energies

Energy Value Units
SCF Done: -573.165538650 Eh
Zero-point correction 0.210492 Eh
Thermal correction to Energy 0.222192 Eh
Thermal correction to Enthalpy 0.223136 Eh
Thermal correction to Gibbs Free Energy 0.172315 Eh
Sum of electronic and zero-point Energies -572.955047 Eh
Sum of electronic and thermal Energies -572.943346 Eh
Sum of electronic and thermal Enthalpies -572.942402 Eh
Sum of electronic and thermal Free Energies -572.993224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1935 1.1551 0.2341 1.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1392 -71.5574 -84.9836 -3.2845 -1.8300 0.9534

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