GENERAL INFO

Title: 24_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305470
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C5H5ClN
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -707.884862329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0283 -2.2652 0.0007 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4964 -28.0264 -47.5103 -0.0754 0.0024 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -707.884862329 Eh
Zero-point correction 0.093478 Eh
Thermal correction to Energy 0.098916 Eh
Thermal correction to Enthalpy 0.099860 Eh
Thermal correction to Gibbs Free Energy 0.063705 Eh
Sum of electronic and zero-point Energies -707.791384 Eh
Sum of electronic and thermal Energies -707.785946 Eh
Sum of electronic and thermal Enthalpies -707.785002 Eh
Sum of electronic and thermal Free Energies -707.821158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0283 -2.2652 0.0007 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4963 -28.0264 -47.5103 -0.0754 0.0024 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License