GENERAL INFO

Title: 000095442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -799.603631181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7941 -0.1143 0.0224 3.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8959 -107.1620 -107.5388 9.2805 9.1555 0.7374

JOB |

Energies

Energy Value Units
SCF Done: -799.603669807 Eh
Zero-point correction 0.228546 Eh
Thermal correction to Energy 0.244791 Eh
Thermal correction to Enthalpy 0.245735 Eh
Thermal correction to Gibbs Free Energy 0.183398 Eh
Sum of electronic and zero-point Energies -799.375124 Eh
Sum of electronic and thermal Energies -799.358879 Eh
Sum of electronic and thermal Enthalpies -799.357935 Eh
Sum of electronic and thermal Free Energies -799.420272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7868 0.2552 0.0065 3.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9140 -105.2128 -108.0792 14.6808 -0.0040 -0.0743

Report data Creative Commons License
This HTML file Creative Commons License