GENERAL INFO

Title: 000074566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42061
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: -799.640550397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1717 -6.6815 0.5928 6.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0624 -107.8249 -105.3909 4.1741 0.3760 -0.9350

JOB |

Energies

Energy Value Units
SCF Done: -799.640546042 Eh
Zero-point correction 0.230659 Eh
Thermal correction to Energy 0.245900 Eh
Thermal correction to Enthalpy 0.246844 Eh
Thermal correction to Gibbs Free Energy 0.185682 Eh
Sum of electronic and zero-point Energies -799.409887 Eh
Sum of electronic and thermal Energies -799.394646 Eh
Sum of electronic and thermal Enthalpies -799.393702 Eh
Sum of electronic and thermal Free Energies -799.454864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2213 -6.6365 -0.9121 6.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9843 -108.1269 -105.3605 -4.0446 0.3130 0.5778

Report data Creative Commons License
This HTML file Creative Commons License