GENERAL INFO

Title: 000268467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.890472601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7887 -4.1045 -1.2628 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6081 -111.4622 -121.4567 -9.4247 -4.4871 -1.9948

JOB |

Energies

Energy Value Units
SCF Done: -876.890443149 Eh
Zero-point correction 0.262626 Eh
Thermal correction to Energy 0.280196 Eh
Thermal correction to Enthalpy 0.281141 Eh
Thermal correction to Gibbs Free Energy 0.215545 Eh
Sum of electronic and zero-point Energies -876.627817 Eh
Sum of electronic and thermal Energies -876.610247 Eh
Sum of electronic and thermal Enthalpies -876.609302 Eh
Sum of electronic and thermal Free Energies -876.674898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4053 4.2077 1.0932 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7637 -109.4631 -121.4723 11.4713 3.3658 -2.2766

Report data Creative Commons License
This HTML file Creative Commons License