GENERAL INFO

Title: 000063234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43885
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: -876.948393810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1886 1.7311 -1.1556 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0941 -121.5763 -116.4930 5.3607 -4.9629 -0.1525

JOB |

Energies

Energy Value Units
SCF Done: -876.948395433 Eh
Zero-point correction 0.262099 Eh
Thermal correction to Energy 0.278707 Eh
Thermal correction to Enthalpy 0.279651 Eh
Thermal correction to Gibbs Free Energy 0.217005 Eh
Sum of electronic and zero-point Energies -876.686297 Eh
Sum of electronic and thermal Energies -876.669689 Eh
Sum of electronic and thermal Enthalpies -876.668744 Eh
Sum of electronic and thermal Free Energies -876.731391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1951 1.7349 -1.1488 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0746 -121.6409 -116.4917 5.2022 -4.7468 -0.1570

Report data Creative Commons License
This HTML file Creative Commons License