GENERAL INFO

Title: 000239874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.115112812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1763 3.8915 -0.4346 4.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9622 -72.2894 -79.1623 -15.5073 2.5056 1.4397

JOB |

Energies

Energy Value Units
SCF Done: -958.115107550 Eh
Zero-point correction 0.156192 Eh
Thermal correction to Energy 0.168183 Eh
Thermal correction to Enthalpy 0.169127 Eh
Thermal correction to Gibbs Free Energy 0.116106 Eh
Sum of electronic and zero-point Energies -957.958916 Eh
Sum of electronic and thermal Energies -957.946925 Eh
Sum of electronic and thermal Enthalpies -957.945981 Eh
Sum of electronic and thermal Free Energies -957.999001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1495 -3.9182 0.3109 4.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6918 -72.8128 -78.7662 16.9492 -1.4987 0.7704

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