GENERAL INFO

Title: 000291233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O4
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: -986.659281542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0507 -6.8597 0.0018 9.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5671 -120.3030 -121.3295 -14.2854 -0.0071 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -986.659272087 Eh
Zero-point correction 0.219001 Eh
Thermal correction to Energy 0.236631 Eh
Thermal correction to Enthalpy 0.237575 Eh
Thermal correction to Gibbs Free Energy 0.170572 Eh
Sum of electronic and zero-point Energies -986.440271 Eh
Sum of electronic and thermal Energies -986.422642 Eh
Sum of electronic and thermal Enthalpies -986.421697 Eh
Sum of electronic and thermal Free Energies -986.488700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7371 7.1680 0.0018 9.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9335 -120.3394 -121.3296 -13.9087 0.0073 -0.0057

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