GENERAL INFO

Title: 000079304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -611.228960923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8058 0.3780 0.2594 2.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5576 -77.4491 -88.2143 2.3509 -2.7906 -2.1510

JOB |

Energies

Energy Value Units
SCF Done: -611.228974968 Eh
Zero-point correction 0.215846 Eh
Thermal correction to Energy 0.228503 Eh
Thermal correction to Enthalpy 0.229447 Eh
Thermal correction to Gibbs Free Energy 0.175851 Eh
Sum of electronic and zero-point Energies -611.013129 Eh
Sum of electronic and thermal Energies -611.000472 Eh
Sum of electronic and thermal Enthalpies -610.999528 Eh
Sum of electronic and thermal Free Energies -611.053124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7922 0.3118 0.4368 2.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4799 -77.0732 -88.8070 2.7474 -1.8687 0.1434

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