GENERAL INFO

Title: 000253719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4O
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: -1026.50721168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8329 -4.5344 1.9239 5.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2653 -144.0373 -138.5634 -13.8239 4.4910 15.4757

JOB |

Energies

Energy Value Units
SCF Done: -1026.50719563 Eh
Zero-point correction 0.311698 Eh
Thermal correction to Energy 0.330854 Eh
Thermal correction to Enthalpy 0.331799 Eh
Thermal correction to Gibbs Free Energy 0.260681 Eh
Sum of electronic and zero-point Energies -1026.195498 Eh
Sum of electronic and thermal Energies -1026.176341 Eh
Sum of electronic and thermal Enthalpies -1026.175397 Eh
Sum of electronic and thermal Free Energies -1026.246515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7675 -4.5216 -2.0129 5.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8705 -143.8292 -139.1044 13.3148 4.5008 -15.5626

Report data Creative Commons License
This HTML file Creative Commons License