GENERAL INFO

Title: 000063079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6
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: -3218.89200555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9984 0.0007 -1.3129 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1610 -150.8399 -138.8935 0.0032 -4.9329 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3218.89200611 Eh
Zero-point correction 0.119794 Eh
Thermal correction to Energy 0.135994 Eh
Thermal correction to Enthalpy 0.136938 Eh
Thermal correction to Gibbs Free Energy 0.073806 Eh
Sum of electronic and zero-point Energies -3218.772212 Eh
Sum of electronic and thermal Energies -3218.756013 Eh
Sum of electronic and thermal Enthalpies -3218.755068 Eh
Sum of electronic and thermal Free Energies -3218.818201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0354 -0.0024 -1.2551 2.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3442 -150.8395 -138.3723 0.0110 4.4308 0.0235

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