GENERAL INFO

Title: 000006996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -804.480302720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8646 -0.3993 0.3875 3.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5783 -58.5806 -61.0620 -5.8667 0.0807 0.6729

JOB |

Energies

Energy Value Units
SCF Done: -804.480310345 Eh
Zero-point correction 0.097998 Eh
Thermal correction to Energy 0.105668 Eh
Thermal correction to Enthalpy 0.106612 Eh
Thermal correction to Gibbs Free Energy 0.065074 Eh
Sum of electronic and zero-point Energies -804.382312 Eh
Sum of electronic and thermal Energies -804.374643 Eh
Sum of electronic and thermal Enthalpies -804.373699 Eh
Sum of electronic and thermal Free Energies -804.415237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0214 -2.4729 0.0000 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6671 -64.9540 -61.0216 -2.2903 -0.0013 0.0007

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