GENERAL INFO

Title: 000291032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.666897957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0366 -4.9828 0.2434 5.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2277 -112.5873 -102.0033 -4.5600 -0.0793 2.3594

JOB |

Energies

Energy Value Units
SCF Done: -763.666912671 Eh
Zero-point correction 0.251903 Eh
Thermal correction to Energy 0.268294 Eh
Thermal correction to Enthalpy 0.269238 Eh
Thermal correction to Gibbs Free Energy 0.205867 Eh
Sum of electronic and zero-point Energies -763.415010 Eh
Sum of electronic and thermal Energies -763.398618 Eh
Sum of electronic and thermal Enthalpies -763.397674 Eh
Sum of electronic and thermal Free Energies -763.461046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9755 -4.9565 0.8290 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6204 -113.2721 -102.5001 -4.1974 0.5532 3.3313

Report data Creative Commons License
This HTML file Creative Commons License