GENERAL INFO

Title: 000261399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169221
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: -875.666943024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1526 -4.6608 -1.5385 5.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8025 -115.4443 -118.7384 -14.3111 -5.0856 -6.8250

JOB |

Energies

Energy Value Units
SCF Done: -875.666926517 Eh
Zero-point correction 0.242436 Eh
Thermal correction to Energy 0.257746 Eh
Thermal correction to Enthalpy 0.258690 Eh
Thermal correction to Gibbs Free Energy 0.198723 Eh
Sum of electronic and zero-point Energies -875.424490 Eh
Sum of electronic and thermal Energies -875.409180 Eh
Sum of electronic and thermal Enthalpies -875.408236 Eh
Sum of electronic and thermal Free Energies -875.468203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3252 4.4927 1.7700 5.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6040 -113.2386 -119.5002 14.0815 5.8054 -6.4972

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