GENERAL INFO

Title: 000222854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.66768437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9167 1.1569 -1.1648 1.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6670 -95.0714 -100.3781 -11.2053 -1.3522 3.7977

JOB |

Energies

Energy Value Units
SCF Done: -1075.66762262 Eh
Zero-point correction 0.226814 Eh
Thermal correction to Energy 0.240817 Eh
Thermal correction to Enthalpy 0.241761 Eh
Thermal correction to Gibbs Free Energy 0.184936 Eh
Sum of electronic and zero-point Energies -1075.440808 Eh
Sum of electronic and thermal Energies -1075.426805 Eh
Sum of electronic and thermal Enthalpies -1075.425861 Eh
Sum of electronic and thermal Free Energies -1075.482687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8931 1.0002 -1.3187 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2854 -96.2573 -101.0211 -9.9921 1.6578 1.7158

Report data Creative Commons License
This HTML file Creative Commons License