GENERAL INFO

Title: 000081785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -958.154074164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8051 -1.6490 0.0000 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0443 -76.0746 -78.6171 7.6429 -0.0010 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -958.154055995 Eh
Zero-point correction 0.158130 Eh
Thermal correction to Energy 0.169809 Eh
Thermal correction to Enthalpy 0.170753 Eh
Thermal correction to Gibbs Free Energy 0.118977 Eh
Sum of electronic and zero-point Energies -957.995926 Eh
Sum of electronic and thermal Energies -957.984247 Eh
Sum of electronic and thermal Enthalpies -957.983303 Eh
Sum of electronic and thermal Free Energies -958.035079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7733 -1.6833 -0.0002 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2691 -76.1097 -78.6168 8.0496 -0.0002 -0.0001

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