GENERAL INFO

Title: 000015652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -798.470557416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4904 2.2455 0.2173 5.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0419 -109.4721 -108.1355 0.5311 1.7381 -0.5536

JOB |

Energies

Energy Value Units
SCF Done: -798.470578019 Eh
Zero-point correction 0.210393 Eh
Thermal correction to Energy 0.224200 Eh
Thermal correction to Enthalpy 0.225144 Eh
Thermal correction to Gibbs Free Energy 0.170571 Eh
Sum of electronic and zero-point Energies -798.260185 Eh
Sum of electronic and thermal Energies -798.246378 Eh
Sum of electronic and thermal Enthalpies -798.245434 Eh
Sum of electronic and thermal Free Energies -798.300007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5492 -2.1233 0.2235 5.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8671 -109.6507 -108.1192 -1.2458 -1.8769 0.6004

Report data Creative Commons License
This HTML file Creative Commons License