GENERAL INFO

Title: substrate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216213
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C14H10N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -723.805300719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 1.3261 0.8371 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6801 -94.8943 -100.9351 -2.4777 1.0171 -0.7326

JOB |

Energies

Energy Value Units
SCF Done: -723.805300719 Eh
Zero-point correction 0.210208 Eh
Thermal correction to Energy 0.222268 Eh
Thermal correction to Enthalpy 0.223213 Eh
Thermal correction to Gibbs Free Energy 0.170858 Eh
Sum of electronic and zero-point Energies -723.595093 Eh
Sum of electronic and thermal Energies -723.583032 Eh
Sum of electronic and thermal Enthalpies -723.582088 Eh
Sum of electronic and thermal Free Energies -723.634443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 1.3261 0.8371 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6801 -94.8943 -100.9351 -2.4777 1.0171 -0.7326

Report data Creative Commons License
This HTML file Creative Commons License