GENERAL INFO

Title: 000298083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClO
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: -767.570896420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 0.8288 2.5315 3.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1670 -47.2370 -56.1853 -1.7684 -4.3043 -2.3209

JOB |

Energies

Energy Value Units
SCF Done: -767.570920007 Eh
Zero-point correction 0.114982 Eh
Thermal correction to Energy 0.122141 Eh
Thermal correction to Enthalpy 0.123085 Eh
Thermal correction to Gibbs Free Energy 0.082990 Eh
Sum of electronic and zero-point Energies -767.455938 Eh
Sum of electronic and thermal Energies -767.448779 Eh
Sum of electronic and thermal Enthalpies -767.447835 Eh
Sum of electronic and thermal Free Energies -767.487930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5343 0.7151 -2.4933 3.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4592 -47.4095 -56.3862 2.7027 -5.2934 2.4873

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