GENERAL INFO

Title: 000280307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O2
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: -836.539625523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1767 -0.5928 0.0003 4.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6350 -102.7134 -112.6607 4.5384 -0.0024 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -836.539623894 Eh
Zero-point correction 0.215657 Eh
Thermal correction to Energy 0.229331 Eh
Thermal correction to Enthalpy 0.230275 Eh
Thermal correction to Gibbs Free Energy 0.175193 Eh
Sum of electronic and zero-point Energies -836.323967 Eh
Sum of electronic and thermal Energies -836.310293 Eh
Sum of electronic and thermal Enthalpies -836.309349 Eh
Sum of electronic and thermal Free Energies -836.364430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1719 0.6261 -0.0003 4.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2462 -102.8591 -112.6607 -4.8199 0.0026 -0.0006

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