GENERAL INFO

Title: 000019691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15367
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: -804.448464568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5367 -2.2350 -0.3729 5.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8694 -54.4116 -61.1351 -4.8780 -0.7608 0.4752

JOB |

Energies

Energy Value Units
SCF Done: -804.448497936 Eh
Zero-point correction 0.098107 Eh
Thermal correction to Energy 0.105728 Eh
Thermal correction to Enthalpy 0.106672 Eh
Thermal correction to Gibbs Free Energy 0.064986 Eh
Sum of electronic and zero-point Energies -804.350391 Eh
Sum of electronic and thermal Energies -804.342770 Eh
Sum of electronic and thermal Enthalpies -804.341826 Eh
Sum of electronic and thermal Free Energies -804.383511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0098 -3.2704 -0.0105 5.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0876 -56.9074 -61.1477 -4.7480 -0.0144 -0.0440

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