GENERAL INFO

Title: 000093145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59485
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: -840.335581547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1263 -2.3518 0.0004 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7539 -54.8478 -57.5658 1.4163 -0.0011 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -840.335579874 Eh
Zero-point correction 0.072825 Eh
Thermal correction to Energy 0.080470 Eh
Thermal correction to Enthalpy 0.081414 Eh
Thermal correction to Gibbs Free Energy 0.039653 Eh
Sum of electronic and zero-point Energies -840.262755 Eh
Sum of electronic and thermal Energies -840.255110 Eh
Sum of electronic and thermal Enthalpies -840.254166 Eh
Sum of electronic and thermal Free Energies -840.295927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0219 -2.5263 0.0004 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9839 -54.8699 -57.5656 3.0092 -0.0014 -0.0001

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