GENERAL INFO

Title: 000131080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 O 2
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: -1150.76557987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1013 -3.9056 -1.3740 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2412 -101.4289 -109.9055 -5.9967 -3.4110 -3.9447

JOB |

Energies

Energy Value Units
SCF Done: -1150.76555289 Eh
Zero-point correction 0.229978 Eh
Thermal correction to Energy 0.246231 Eh
Thermal correction to Enthalpy 0.247175 Eh
Thermal correction to Gibbs Free Energy 0.185353 Eh
Sum of electronic and zero-point Energies -1150.535575 Eh
Sum of electronic and thermal Energies -1150.519322 Eh
Sum of electronic and thermal Enthalpies -1150.518378 Eh
Sum of electronic and thermal Free Energies -1150.580200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2620 3.9882 0.9240 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4297 -99.7335 -109.0904 6.5142 2.5183 -4.8611

Report data Creative Commons License
This HTML file Creative Commons License