GENERAL INFO

Title: 000001480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 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: -1912.77353984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0607 2.6856 -0.1801 3.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4732 -103.0123 -100.8484 -15.6135 0.9148 -0.5510

JOB |

Energies

Energy Value Units
SCF Done: -1912.77351451 Eh
Zero-point correction 0.114510 Eh
Thermal correction to Energy 0.128370 Eh
Thermal correction to Enthalpy 0.129314 Eh
Thermal correction to Gibbs Free Energy 0.070888 Eh
Sum of electronic and zero-point Energies -1912.659005 Eh
Sum of electronic and thermal Energies -1912.645144 Eh
Sum of electronic and thermal Enthalpies -1912.644200 Eh
Sum of electronic and thermal Free Energies -1912.702626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9229 -2.7917 0.0068 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3930 -100.9844 -100.9117 17.1855 -0.0455 0.0429

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