GENERAL INFO

Title: 000064016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2
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: -876.948832604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1404 0.5679 -0.2742 2.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7160 -116.6022 -110.7447 6.4516 0.3960 1.4947

JOB |

Energies

Energy Value Units
SCF Done: -876.948797067 Eh
Zero-point correction 0.262382 Eh
Thermal correction to Energy 0.279593 Eh
Thermal correction to Enthalpy 0.280537 Eh
Thermal correction to Gibbs Free Energy 0.217237 Eh
Sum of electronic and zero-point Energies -876.686415 Eh
Sum of electronic and thermal Energies -876.669204 Eh
Sum of electronic and thermal Enthalpies -876.668260 Eh
Sum of electronic and thermal Free Energies -876.731560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1531 0.4564 0.3688 2.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4652 -116.0330 -111.6153 -6.1375 -0.7356 -2.6122

Report data Creative Commons License
This HTML file Creative Commons License