GENERAL INFO

Title: 000270055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O3
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: -949.647913954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2842 -1.5325 -0.2348 2.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3235 -132.6643 -123.3389 -8.2403 -1.1184 -1.1967

JOB |

Energies

Energy Value Units
SCF Done: -949.647954542 Eh
Zero-point correction 0.223021 Eh
Thermal correction to Energy 0.239232 Eh
Thermal correction to Enthalpy 0.240176 Eh
Thermal correction to Gibbs Free Energy 0.177863 Eh
Sum of electronic and zero-point Energies -949.424934 Eh
Sum of electronic and thermal Energies -949.408722 Eh
Sum of electronic and thermal Enthalpies -949.407778 Eh
Sum of electronic and thermal Free Energies -949.470091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3256 -1.5156 0.0288 2.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8175 -132.1482 -123.1942 9.8739 -0.0655 -0.0011

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