GENERAL INFO

Title: 000092356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -2990.56335810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 -1.4709 0.5428 1.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7534 -111.5501 -113.9119 0.9031 2.0357 1.4951

JOB |

Energies

Energy Value Units
SCF Done: -2990.56335550 Eh
Zero-point correction 0.087333 Eh
Thermal correction to Energy 0.100258 Eh
Thermal correction to Enthalpy 0.101202 Eh
Thermal correction to Gibbs Free Energy 0.045550 Eh
Sum of electronic and zero-point Energies -2990.476022 Eh
Sum of electronic and thermal Energies -2990.463097 Eh
Sum of electronic and thermal Enthalpies -2990.462153 Eh
Sum of electronic and thermal Free Energies -2990.517805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3390 -1.4574 0.5676 1.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7879 -111.2915 -113.9330 0.8270 1.9981 1.4350

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