GENERAL INFO

Title: 000218360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.655606234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1307 -0.5994 0.5901 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7547 -91.0851 -104.7201 -1.7013 -0.0066 -1.1165

JOB |

Energies

Energy Value Units
SCF Done: -725.655611020 Eh
Zero-point correction 0.248993 Eh
Thermal correction to Energy 0.263535 Eh
Thermal correction to Enthalpy 0.264479 Eh
Thermal correction to Gibbs Free Energy 0.206294 Eh
Sum of electronic and zero-point Energies -725.406618 Eh
Sum of electronic and thermal Energies -725.392076 Eh
Sum of electronic and thermal Enthalpies -725.391132 Eh
Sum of electronic and thermal Free Energies -725.449317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0731 -0.7664 -0.4966 1.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2943 -90.8265 -104.7191 2.4281 0.0769 -1.1802

Report data Creative Commons License
This HTML file Creative Commons License