GENERAL INFO

Title: 000074041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -879.641963661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6162 -1.1512 -0.1773 6.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1011 -55.8312 -66.5783 3.3035 0.1763 0.7671

JOB |

Energies

Energy Value Units
SCF Done: -879.641957885 Eh
Zero-point correction 0.102091 Eh
Thermal correction to Energy 0.110884 Eh
Thermal correction to Enthalpy 0.111828 Eh
Thermal correction to Gibbs Free Energy 0.066941 Eh
Sum of electronic and zero-point Energies -879.539867 Eh
Sum of electronic and thermal Energies -879.531074 Eh
Sum of electronic and thermal Enthalpies -879.530130 Eh
Sum of electronic and thermal Free Energies -879.575017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6727 -0.7790 -0.0053 6.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4700 -58.6988 -66.6319 6.3009 -0.0136 -0.0291

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