GENERAL INFO

Title: 000036022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -880.835108632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9185 -2.1146 -0.0002 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8716 -49.7651 -68.2577 0.2244 -0.0003 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -880.835105540 Eh
Zero-point correction 0.123339 Eh
Thermal correction to Energy 0.133335 Eh
Thermal correction to Enthalpy 0.134279 Eh
Thermal correction to Gibbs Free Energy 0.087943 Eh
Sum of electronic and zero-point Energies -880.711766 Eh
Sum of electronic and thermal Energies -880.701770 Eh
Sum of electronic and thermal Enthalpies -880.700826 Eh
Sum of electronic and thermal Free Energies -880.747162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9560 -2.0979 -0.0002 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2016 -49.7595 -68.2577 1.3591 -0.0001 0.0022

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