GENERAL INFO

Title: 000257985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.68703337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8655 0.2733 1.6322 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9730 -98.9057 -111.0412 -9.7366 6.6962 -2.5485

JOB |

Energies

Energy Value Units
SCF Done: -1113.68697542 Eh
Zero-point correction 0.232879 Eh
Thermal correction to Energy 0.248121 Eh
Thermal correction to Enthalpy 0.249065 Eh
Thermal correction to Gibbs Free Energy 0.186985 Eh
Sum of electronic and zero-point Energies -1113.454096 Eh
Sum of electronic and thermal Energies -1113.438855 Eh
Sum of electronic and thermal Enthalpies -1113.437911 Eh
Sum of electronic and thermal Free Energies -1113.499990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9741 0.4833 -1.5183 1.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6314 -97.9873 -109.4147 10.8895 -0.5269 2.6284

Report data Creative Commons License
This HTML file Creative Commons License