GENERAL INFO

Title: 000007467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -843.745648368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 -2.6184 0.0009 2.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0307 -59.4373 -67.1735 8.6736 -0.0010 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -843.745652749 Eh
Zero-point correction 0.125558 Eh
Thermal correction to Energy 0.134786 Eh
Thermal correction to Enthalpy 0.135730 Eh
Thermal correction to Gibbs Free Energy 0.090445 Eh
Sum of electronic and zero-point Energies -843.620095 Eh
Sum of electronic and thermal Energies -843.610867 Eh
Sum of electronic and thermal Enthalpies -843.609923 Eh
Sum of electronic and thermal Free Energies -843.655208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2481 -2.6230 -0.0009 2.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9253 -59.9157 -67.1736 -9.9607 -0.0027 -0.0012

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