GENERAL INFO

Title: 000093503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 O 1
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: -3294.01739678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 0.0675 -1.9825 2.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6815 -151.0474 -146.7019 3.4572 2.8632 0.1642

JOB |

Energies

Energy Value Units
SCF Done: -3294.01737978 Eh
Zero-point correction 0.123527 Eh
Thermal correction to Energy 0.141624 Eh
Thermal correction to Enthalpy 0.142568 Eh
Thermal correction to Gibbs Free Energy 0.073157 Eh
Sum of electronic and zero-point Energies -3293.893853 Eh
Sum of electronic and thermal Energies -3293.875756 Eh
Sum of electronic and thermal Enthalpies -3293.874812 Eh
Sum of electronic and thermal Free Energies -3293.944223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5453 0.9499 -1.7522 2.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9265 -149.4551 -147.5423 3.8585 -0.8063 -2.1712

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