GENERAL INFO

Title: 000289620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183258
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: -949.700754596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2001 -0.6441 -1.0603 4.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6216 -117.7145 -123.0616 10.3507 4.9238 -0.5090

JOB |

Energies

Energy Value Units
SCF Done: -949.700692961 Eh
Zero-point correction 0.224270 Eh
Thermal correction to Energy 0.240444 Eh
Thermal correction to Enthalpy 0.241388 Eh
Thermal correction to Gibbs Free Energy 0.179763 Eh
Sum of electronic and zero-point Energies -949.476423 Eh
Sum of electronic and thermal Energies -949.460249 Eh
Sum of electronic and thermal Enthalpies -949.459305 Eh
Sum of electronic and thermal Free Energies -949.520930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1562 -0.8355 1.0993 4.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6416 -118.7273 -123.1694 -9.5659 4.5873 0.8880

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