GENERAL INFO

Title: 000270919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.327545243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5549 -0.7407 -0.2062 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9342 -90.2869 -104.5719 -1.8450 1.7509 2.4370

JOB |

Energies

Energy Value Units
SCF Done: -687.327547490 Eh
Zero-point correction 0.227219 Eh
Thermal correction to Energy 0.240161 Eh
Thermal correction to Enthalpy 0.241105 Eh
Thermal correction to Gibbs Free Energy 0.187225 Eh
Sum of electronic and zero-point Energies -687.100329 Eh
Sum of electronic and thermal Energies -687.087386 Eh
Sum of electronic and thermal Enthalpies -687.086442 Eh
Sum of electronic and thermal Free Energies -687.140322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5496 0.7507 -0.2102 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8743 -90.3675 -104.5505 -1.8010 -1.7075 -2.5124

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