GENERAL INFO

Title: 000259795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O3
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: -911.505556282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1473 -1.4141 -0.7232 8.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3586 -117.6666 -118.0308 1.0012 0.0235 1.0510

JOB |

Energies

Energy Value Units
SCF Done: -911.505547224 Eh
Zero-point correction 0.214675 Eh
Thermal correction to Energy 0.231632 Eh
Thermal correction to Enthalpy 0.232576 Eh
Thermal correction to Gibbs Free Energy 0.167537 Eh
Sum of electronic and zero-point Energies -911.290872 Eh
Sum of electronic and thermal Energies -911.273915 Eh
Sum of electronic and thermal Enthalpies -911.272971 Eh
Sum of electronic and thermal Free Energies -911.338010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1806 -1.4057 0.0309 8.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6961 -117.2060 -118.6287 -0.9443 -0.6205 -0.7481

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