GENERAL INFO

Title: 000240753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.659271818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6114 2.4204 1.7373 3.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8328 -101.4115 -102.9339 1.0558 -3.2231 1.8542

JOB |

Energies

Energy Value Units
SCF Done: -821.659216682 Eh
Zero-point correction 0.248778 Eh
Thermal correction to Energy 0.264210 Eh
Thermal correction to Enthalpy 0.265154 Eh
Thermal correction to Gibbs Free Energy 0.203377 Eh
Sum of electronic and zero-point Energies -821.410438 Eh
Sum of electronic and thermal Energies -821.395006 Eh
Sum of electronic and thermal Enthalpies -821.394062 Eh
Sum of electronic and thermal Free Energies -821.455839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7260 -1.9357 2.1785 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6022 -102.1305 -101.6789 2.2126 3.1987 -1.5915

Report data Creative Commons License
This HTML file Creative Commons License