GENERAL INFO

Title: 000224457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131004
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: -798.378385785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7202 -1.0603 -0.0049 2.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2705 -106.4658 -109.3875 -9.4307 -0.0613 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -798.378385918 Eh
Zero-point correction 0.205897 Eh
Thermal correction to Energy 0.221104 Eh
Thermal correction to Enthalpy 0.222048 Eh
Thermal correction to Gibbs Free Energy 0.161462 Eh
Sum of electronic and zero-point Energies -798.172489 Eh
Sum of electronic and thermal Energies -798.157282 Eh
Sum of electronic and thermal Enthalpies -798.156337 Eh
Sum of electronic and thermal Free Energies -798.216924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7226 -1.0539 0.0004 2.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1866 -106.5414 -109.3875 -9.2970 0.0038 -0.0209

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