GENERAL INFO

Title: 000112928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.396701830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6571 1.3418 0.2642 1.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4264 -73.1856 -88.9901 4.1288 0.3682 -3.2841

JOB |

Energies

Energy Value Units
SCF Done: -574.396673195 Eh
Zero-point correction 0.232060 Eh
Thermal correction to Energy 0.245119 Eh
Thermal correction to Enthalpy 0.246063 Eh
Thermal correction to Gibbs Free Energy 0.193554 Eh
Sum of electronic and zero-point Energies -574.164613 Eh
Sum of electronic and thermal Energies -574.151554 Eh
Sum of electronic and thermal Enthalpies -574.150610 Eh
Sum of electronic and thermal Free Energies -574.203119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6729 -1.2734 0.4763 1.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3424 -72.4060 -89.6738 4.1434 0.0995 0.3031

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