GENERAL INFO

Title: 000216920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.695647648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3880 -0.2581 -0.0145 3.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4219 -113.7631 -121.1796 11.0543 -0.3644 2.7687

JOB |

Energies

Energy Value Units
SCF Done: -875.695647054 Eh
Zero-point correction 0.241573 Eh
Thermal correction to Energy 0.257710 Eh
Thermal correction to Enthalpy 0.258654 Eh
Thermal correction to Gibbs Free Energy 0.194862 Eh
Sum of electronic and zero-point Energies -875.454074 Eh
Sum of electronic and thermal Energies -875.437937 Eh
Sum of electronic and thermal Enthalpies -875.436993 Eh
Sum of electronic and thermal Free Energies -875.500785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3863 0.2735 0.0572 3.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4049 -113.3552 -121.7116 10.7125 0.9783 -2.0814

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