GENERAL INFO

Title: 000129046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67384
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: -876.941187491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1213 -3.0124 -3.2300 4.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7786 -113.5378 -113.0812 -4.0246 -3.1668 -1.6124

JOB |

Energies

Energy Value Units
SCF Done: -876.941150019 Eh
Zero-point correction 0.264012 Eh
Thermal correction to Energy 0.280993 Eh
Thermal correction to Enthalpy 0.281937 Eh
Thermal correction to Gibbs Free Energy 0.217217 Eh
Sum of electronic and zero-point Energies -876.677138 Eh
Sum of electronic and thermal Energies -876.660157 Eh
Sum of electronic and thermal Enthalpies -876.659213 Eh
Sum of electronic and thermal Free Energies -876.723933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 4.3492 -0.4297 4.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9791 -115.2779 -111.7153 -4.5750 0.9067 0.1859

Report data Creative Commons License
This HTML file Creative Commons License