GENERAL INFO

Title: 000007204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 3
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: -1033.28366950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6660 -1.9645 0.0813 3.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1462 -78.0585 -84.0456 10.3093 -0.0214 -0.3665

JOB |

Energies

Energy Value Units
SCF Done: -1033.28365553 Eh
Zero-point correction 0.160932 Eh
Thermal correction to Energy 0.173943 Eh
Thermal correction to Enthalpy 0.174887 Eh
Thermal correction to Gibbs Free Energy 0.119421 Eh
Sum of electronic and zero-point Energies -1033.122724 Eh
Sum of electronic and thermal Energies -1033.109712 Eh
Sum of electronic and thermal Enthalpies -1033.108768 Eh
Sum of electronic and thermal Free Energies -1033.164235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6916 -1.9311 -0.0083 3.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3228 -78.4378 -84.0479 -10.8643 -0.0351 -0.0571

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