GENERAL INFO

Title: 000004625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 1
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: -685.252635486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 -0.5242 -0.2501 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7175 -85.1172 -96.7747 4.6046 2.0880 6.4850

JOB |

Energies

Energy Value Units
SCF Done: -685.252641756 Eh
Zero-point correction 0.199817 Eh
Thermal correction to Energy 0.211620 Eh
Thermal correction to Enthalpy 0.212564 Eh
Thermal correction to Gibbs Free Energy 0.161651 Eh
Sum of electronic and zero-point Energies -685.052825 Eh
Sum of electronic and thermal Energies -685.041022 Eh
Sum of electronic and thermal Enthalpies -685.040078 Eh
Sum of electronic and thermal Free Energies -685.090990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9629 -0.6012 0.0081 1.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4735 -82.3588 -99.6634 -4.8585 0.0158 0.0354

Report data Creative Commons License
This HTML file Creative Commons License