GENERAL INFO

Title: 000179128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 O 1
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: -1075.63025170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6034 -2.1453 3.1046 3.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4416 -95.5643 -102.8307 3.4618 -7.8034 11.1432

JOB |

Energies

Energy Value Units
SCF Done: -1075.63031736 Eh
Zero-point correction 0.226569 Eh
Thermal correction to Energy 0.241111 Eh
Thermal correction to Enthalpy 0.242055 Eh
Thermal correction to Gibbs Free Energy 0.184233 Eh
Sum of electronic and zero-point Energies -1075.403748 Eh
Sum of electronic and thermal Energies -1075.389206 Eh
Sum of electronic and thermal Enthalpies -1075.388262 Eh
Sum of electronic and thermal Free Energies -1075.446085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7559 1.6214 2.9814 3.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0999 -99.9914 -101.1428 -1.3256 -5.7653 -11.6281

Report data Creative Commons License
This HTML file Creative Commons License