GENERAL INFO

Title: 000240703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O4
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: -948.668884034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6081 -0.2325 -0.0007 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5607 -132.2752 -116.7847 6.7928 0.0055 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -948.668876375 Eh
Zero-point correction 0.215457 Eh
Thermal correction to Energy 0.230800 Eh
Thermal correction to Enthalpy 0.231744 Eh
Thermal correction to Gibbs Free Energy 0.172193 Eh
Sum of electronic and zero-point Energies -948.453419 Eh
Sum of electronic and thermal Energies -948.438077 Eh
Sum of electronic and thermal Enthalpies -948.437133 Eh
Sum of electronic and thermal Free Energies -948.496683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6046 -0.2700 0.0005 2.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6678 -132.4623 -116.7845 -6.1235 0.0012 0.0023

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