GENERAL INFO

Title: 000069671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -840.344002078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 -0.9904 -0.0001 1.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6212 -52.2429 -57.5546 -6.5079 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -840.344002566 Eh
Zero-point correction 0.073092 Eh
Thermal correction to Energy 0.080662 Eh
Thermal correction to Enthalpy 0.081606 Eh
Thermal correction to Gibbs Free Energy 0.040160 Eh
Sum of electronic and zero-point Energies -840.270911 Eh
Sum of electronic and thermal Energies -840.263341 Eh
Sum of electronic and thermal Enthalpies -840.262397 Eh
Sum of electronic and thermal Free Energies -840.303842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1721 0.6894 -0.0001 1.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6360 -57.2227 -57.5541 -11.6507 -0.0001 -0.0001

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