GENERAL INFO

Title: 000271521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.523404747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0421 -2.0177 0.0035 2.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1666 -82.7687 -109.9128 -4.1919 0.0706 -0.0903

JOB |

Energies

Energy Value Units
SCF Done: -688.523403336 Eh
Zero-point correction 0.248310 Eh
Thermal correction to Energy 0.262922 Eh
Thermal correction to Enthalpy 0.263866 Eh
Thermal correction to Gibbs Free Energy 0.204633 Eh
Sum of electronic and zero-point Energies -688.275094 Eh
Sum of electronic and thermal Energies -688.260482 Eh
Sum of electronic and thermal Enthalpies -688.259538 Eh
Sum of electronic and thermal Free Energies -688.318770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0372 -2.0178 0.0024 2.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1447 -82.8626 -109.9133 4.1618 -0.0003 -0.0055

Report data Creative Commons License
This HTML file Creative Commons License