GENERAL INFO

Title: /Reaction_Profile 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479952
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -614.921309835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7604 -0.7554 0.1317 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5205 -76.8301 -76.2697 -1.3921 -3.4093 2.5238

JOB |

Energies

Energy Value Units
SCF Done: -614.921309835 Eh
Zero-point correction 0.213101 Eh
Thermal correction to Energy 0.225446 Eh
Thermal correction to Enthalpy 0.226390 Eh
Thermal correction to Gibbs Free Energy 0.172543 Eh
Sum of electronic and zero-point Energies -614.708209 Eh
Sum of electronic and thermal Energies -614.695864 Eh
Sum of electronic and thermal Enthalpies -614.694920 Eh
Sum of electronic and thermal Free Energies -614.748767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7604 -0.7554 0.1317 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5204 -76.8301 -76.2696 -1.3921 -3.4093 2.5238

Report data Creative Commons License
This HTML file Creative Commons License