GENERAL INFO

Title: 000254813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.408477918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2007 -1.0976 -6.2547 13.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9340 -105.8064 -101.4939 -2.0848 -13.7899 1.3843

JOB |

Energies

Energy Value Units
SCF Done: -798.408529538 Eh
Zero-point correction 0.206392 Eh
Thermal correction to Energy 0.221541 Eh
Thermal correction to Enthalpy 0.222485 Eh
Thermal correction to Gibbs Free Energy 0.161608 Eh
Sum of electronic and zero-point Energies -798.202137 Eh
Sum of electronic and thermal Energies -798.186989 Eh
Sum of electronic and thermal Enthalpies -798.186045 Eh
Sum of electronic and thermal Free Energies -798.246922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0990 6.5421 0.0084 13.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9471 -100.7180 -106.1617 14.0014 -0.0233 0.0551

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