GENERAL INFO

Title: /Reaction_Profile 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14O2
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: -806.657655556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0493 0.2242 0.0326 2.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9883 -102.0353 -99.6996 -1.8694 -5.5824 2.7892

JOB |

Energies

Energy Value Units
SCF Done: -806.657655556 Eh
Zero-point correction 0.266196 Eh
Thermal correction to Energy 0.281304 Eh
Thermal correction to Enthalpy 0.282248 Eh
Thermal correction to Gibbs Free Energy 0.221779 Eh
Sum of electronic and zero-point Energies -806.391459 Eh
Sum of electronic and thermal Energies -806.376352 Eh
Sum of electronic and thermal Enthalpies -806.375408 Eh
Sum of electronic and thermal Free Energies -806.435876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0493 0.2242 0.0326 2.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9883 -102.0352 -99.6996 -1.8693 -5.5824 2.7891

Report data Creative Commons License
This HTML file Creative Commons License