GENERAL INFO

Title: 000013705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12885
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 298.150 298.150 K
Pressure 1.00000 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: -611.218084602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 0.0356 -0.0334 0.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2909 -78.3827 -93.5763 0.3372 -1.0989 1.2443

JOB |

Energies

Energy Value Units
SCF Done: -611.218051434 Eh
Zero-point correction 0.213560 Eh
Thermal correction to Energy 0.225689 Eh
Thermal correction to Enthalpy 0.226633 Eh
Thermal correction to Gibbs Free Energy 0.173711 Eh
Sum of electronic and zero-point Energies -611.004492 Eh
Sum of electronic and thermal Energies -610.992362 Eh
Sum of electronic and thermal Enthalpies -610.991418 Eh
Sum of electronic and thermal Free Energies -611.044340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9267 -0.0584 0.0783 0.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3815 -78.2816 -93.7101 0.2273 -0.3548 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -611.218051434 Eh
Zero-point correction 0.213560 Eh
Thermal correction to Energy 0.225689 Eh
Thermal correction to Enthalpy 0.226633 Eh
Thermal correction to Gibbs Free Energy 0.173711 Eh
Sum of electronic and zero-point Energies -611.004492 Eh
Sum of electronic and thermal Energies -610.992362 Eh
Sum of electronic and thermal Enthalpies -610.991418 Eh
Sum of electronic and thermal Free Energies -611.044340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9267 -0.0584 0.0783 0.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3815 -78.2816 -93.7101 0.2273 -0.3548 -0.0189

Report data Creative Commons License
This HTML file Creative Commons License