GENERAL INFO

Title: 000066023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -881.796219618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4211 0.4515 -0.0319 6.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0053 -65.6311 -74.4606 1.4834 -0.0088 0.4105

JOB |

Energies

Energy Value Units
SCF Done: -881.796272729 Eh
Zero-point correction 0.131797 Eh
Thermal correction to Energy 0.141658 Eh
Thermal correction to Enthalpy 0.142602 Eh
Thermal correction to Gibbs Free Energy 0.094744 Eh
Sum of electronic and zero-point Energies -881.664476 Eh
Sum of electronic and thermal Energies -881.654615 Eh
Sum of electronic and thermal Enthalpies -881.653670 Eh
Sum of electronic and thermal Free Energies -881.701529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3766 -0.8826 -0.0009 6.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1159 -66.0736 -74.4794 -2.8437 0.0133 -0.0414

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