GENERAL INFO

Title: 000271999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO2
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: -918.867095888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7882 -1.0703 -0.6733 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4707 -68.8215 -71.4937 5.1949 -1.5009 0.6534

JOB |

Energies

Energy Value Units
SCF Done: -918.867086338 Eh
Zero-point correction 0.131412 Eh
Thermal correction to Energy 0.140646 Eh
Thermal correction to Enthalpy 0.141590 Eh
Thermal correction to Gibbs Free Energy 0.095207 Eh
Sum of electronic and zero-point Energies -918.735674 Eh
Sum of electronic and thermal Energies -918.726440 Eh
Sum of electronic and thermal Enthalpies -918.725496 Eh
Sum of electronic and thermal Free Energies -918.771879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8158 1.0167 -0.6828 2.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0155 -68.3506 -71.4913 4.5080 1.9703 -0.4282

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