GENERAL INFO

Title: 000245124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.290795167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 -0.0722 0.0639 3.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4930 -71.0281 -94.8268 1.4860 -0.1999 1.5965

JOB |

Energies

Energy Value Units
SCF Done: -611.290796855 Eh
Zero-point correction 0.217668 Eh
Thermal correction to Energy 0.229778 Eh
Thermal correction to Enthalpy 0.230722 Eh
Thermal correction to Gibbs Free Energy 0.180306 Eh
Sum of electronic and zero-point Energies -611.073128 Eh
Sum of electronic and thermal Energies -611.061019 Eh
Sum of electronic and thermal Enthalpies -611.060075 Eh
Sum of electronic and thermal Free Energies -611.110490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1581 -0.1079 0.0613 3.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1994 -71.0925 -94.7932 1.4397 -0.1852 1.8281

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