GENERAL INFO

Title: 000263548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.541864260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 6.1894 -0.3522 6.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3077 -103.4286 -102.5977 3.2320 -2.3162 -4.0397

JOB |

Energies

Energy Value Units
SCF Done: -799.541835281 Eh
Zero-point correction 0.227108 Eh
Thermal correction to Energy 0.242948 Eh
Thermal correction to Enthalpy 0.243892 Eh
Thermal correction to Gibbs Free Energy 0.181370 Eh
Sum of electronic and zero-point Energies -799.314727 Eh
Sum of electronic and thermal Energies -799.298887 Eh
Sum of electronic and thermal Enthalpies -799.297943 Eh
Sum of electronic and thermal Free Energies -799.360465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1527 -6.1846 0.4868 6.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0338 -103.3225 -103.8361 2.3935 0.8827 4.1112

Report data Creative Commons License
This HTML file Creative Commons License