GENERAL INFO

Title: 000158820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -842.751935390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7057 -2.5225 -0.0009 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9167 -61.3776 -60.7881 -4.7080 0.1693 -1.7061

JOB |

Energies

Energy Value Units
SCF Done: -842.751937416 Eh
Zero-point correction 0.115774 Eh
Thermal correction to Energy 0.125907 Eh
Thermal correction to Enthalpy 0.126851 Eh
Thermal correction to Gibbs Free Energy 0.079020 Eh
Sum of electronic and zero-point Energies -842.636163 Eh
Sum of electronic and thermal Energies -842.626031 Eh
Sum of electronic and thermal Enthalpies -842.625086 Eh
Sum of electronic and thermal Free Energies -842.672917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7502 -2.4506 -0.1615 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8825 -59.8040 -61.0398 -3.9590 -0.3295 -1.7090

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