GENERAL INFO

Title: 000274414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClO
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: -805.645210919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8983 -1.7970 -0.0516 4.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5741 -62.9676 -55.5164 -3.0031 1.4177 2.4136

JOB |

Energies

Energy Value Units
SCF Done: -805.645201616 Eh
Zero-point correction 0.121660 Eh
Thermal correction to Energy 0.128921 Eh
Thermal correction to Enthalpy 0.129866 Eh
Thermal correction to Gibbs Free Energy 0.089462 Eh
Sum of electronic and zero-point Energies -805.523541 Eh
Sum of electronic and thermal Energies -805.516280 Eh
Sum of electronic and thermal Enthalpies -805.515336 Eh
Sum of electronic and thermal Free Energies -805.555739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2390 -2.8152 -0.1098 4.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6412 -65.3365 -55.2875 -2.2036 0.8329 2.3460

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