GENERAL INFO

Title: 000014129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -722.213345689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2087 -0.0073 4.0816 5.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8607 -80.5197 -96.2037 0.0027 -0.4492 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -722.213344668 Eh
Zero-point correction 0.195521 Eh
Thermal correction to Energy 0.207689 Eh
Thermal correction to Enthalpy 0.208633 Eh
Thermal correction to Gibbs Free Energy 0.155067 Eh
Sum of electronic and zero-point Energies -722.017824 Eh
Sum of electronic and thermal Energies -722.005656 Eh
Sum of electronic and thermal Enthalpies -722.004712 Eh
Sum of electronic and thermal Free Energies -722.058278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 -0.0026 4.0372 5.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4172 -80.5195 -96.1258 0.0005 -1.2541 0.0083

Report data Creative Commons License
This HTML file Creative Commons License