GENERAL INFO

Title: 000283393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10N2O2
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: -950.614005756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5048 -122.3090 -131.2553 5.8950 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -950.614005619 Eh
Zero-point correction 0.231199 Eh
Thermal correction to Energy 0.246356 Eh
Thermal correction to Enthalpy 0.247300 Eh
Thermal correction to Gibbs Free Energy 0.188943 Eh
Sum of electronic and zero-point Energies -950.382807 Eh
Sum of electronic and thermal Energies -950.367650 Eh
Sum of electronic and thermal Enthalpies -950.366706 Eh
Sum of electronic and thermal Free Energies -950.425062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5162 -122.2976 -131.2553 5.9284 -0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License