GENERAL INFO

Title: 000017328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 3
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: -950.909310699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7060 0.3780 -1.4698 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4717 -113.5749 -122.2169 -0.2790 -5.6052 -7.6116

JOB |

Energies

Energy Value Units
SCF Done: -950.909255652 Eh
Zero-point correction 0.245103 Eh
Thermal correction to Energy 0.262387 Eh
Thermal correction to Enthalpy 0.263331 Eh
Thermal correction to Gibbs Free Energy 0.198852 Eh
Sum of electronic and zero-point Energies -950.664153 Eh
Sum of electronic and thermal Energies -950.646868 Eh
Sum of electronic and thermal Enthalpies -950.645924 Eh
Sum of electronic and thermal Free Energies -950.710404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6767 -1.4028 0.7054 3.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9281 -110.3297 -125.3442 -4.2618 3.6977 4.8451

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