GENERAL INFO

Title: 000040713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -882.951757739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 -2.5481 -0.5647 2.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0418 -66.9743 -74.8601 -6.0631 -4.1451 -2.0377

JOB |

Energies

Energy Value Units
SCF Done: -882.951772220 Eh
Zero-point correction 0.153440 Eh
Thermal correction to Energy 0.163764 Eh
Thermal correction to Enthalpy 0.164708 Eh
Thermal correction to Gibbs Free Energy 0.115703 Eh
Sum of electronic and zero-point Energies -882.798332 Eh
Sum of electronic and thermal Energies -882.788008 Eh
Sum of electronic and thermal Enthalpies -882.787064 Eh
Sum of electronic and thermal Free Energies -882.836069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2551 2.5942 0.1453 2.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1708 -66.3830 -73.5108 5.7594 3.8190 -2.0403

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