GENERAL INFO

Title: 000054427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 1
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: -855.838293443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6760 -1.0791 -2.8962 6.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3678 -116.1599 -115.9591 0.8758 -3.8385 2.5521

JOB |

Energies

Energy Value Units
SCF Done: -855.838287734 Eh
Zero-point correction 0.253699 Eh
Thermal correction to Energy 0.269909 Eh
Thermal correction to Enthalpy 0.270854 Eh
Thermal correction to Gibbs Free Energy 0.206454 Eh
Sum of electronic and zero-point Energies -855.584589 Eh
Sum of electronic and thermal Energies -855.568378 Eh
Sum of electronic and thermal Enthalpies -855.567434 Eh
Sum of electronic and thermal Free Energies -855.631834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6059 2.9297 1.3282 6.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0066 -113.1205 -118.6431 2.8982 3.1614 0.3312

Report data Creative Commons License
This HTML file Creative Commons License