GENERAL INFO

Title: 000265689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O3
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: -873.598773604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3192 -0.0025 -0.1796 0.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0349 -121.0453 -103.7290 -0.0575 -0.5629 -0.2830

JOB |

Energies

Energy Value Units
SCF Done: -873.598775840 Eh
Zero-point correction 0.212755 Eh
Thermal correction to Energy 0.228134 Eh
Thermal correction to Enthalpy 0.229078 Eh
Thermal correction to Gibbs Free Energy 0.167490 Eh
Sum of electronic and zero-point Energies -873.386021 Eh
Sum of electronic and thermal Energies -873.370642 Eh
Sum of electronic and thermal Enthalpies -873.369697 Eh
Sum of electronic and thermal Free Energies -873.431286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 0.0055 0.1814 0.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0610 -121.0501 -103.7225 0.0146 0.3392 -0.0139

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