GENERAL INFO

Title: 000181969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -952.064139147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4028 1.8395 -0.9541 5.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5763 -118.7956 -118.4760 -3.4388 -2.6384 -0.0532

JOB |

Energies

Energy Value Units
SCF Done: -952.064188051 Eh
Zero-point correction 0.268072 Eh
Thermal correction to Energy 0.286038 Eh
Thermal correction to Enthalpy 0.286982 Eh
Thermal correction to Gibbs Free Energy 0.220580 Eh
Sum of electronic and zero-point Energies -951.796117 Eh
Sum of electronic and thermal Energies -951.778150 Eh
Sum of electronic and thermal Enthalpies -951.777206 Eh
Sum of electronic and thermal Free Energies -951.843608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4699 -1.6861 -0.8475 5.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8146 -119.0219 -118.5988 -3.9328 3.4667 0.2521

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