GENERAL INFO

Title: 000073549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -835.305415166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5664 -2.4387 -0.0004 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8578 -121.5408 -110.9054 6.3962 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -835.305415155 Eh
Zero-point correction 0.192800 Eh
Thermal correction to Energy 0.205972 Eh
Thermal correction to Enthalpy 0.206916 Eh
Thermal correction to Gibbs Free Energy 0.152995 Eh
Sum of electronic and zero-point Energies -835.112615 Eh
Sum of electronic and thermal Energies -835.099443 Eh
Sum of electronic and thermal Enthalpies -835.098499 Eh
Sum of electronic and thermal Free Energies -835.152420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5663 -2.4387 -0.0004 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8547 -121.6054 -110.9054 6.3965 0.0001 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License