GENERAL INFO

Title: 000186343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -3104.68901369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 0.5139 -2.2159 2.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6991 -126.5608 -128.5202 -1.8717 8.3644 -0.0458

JOB |

Energies

Energy Value Units
SCF Done: -3104.68900366 Eh
Zero-point correction 0.101614 Eh
Thermal correction to Energy 0.117438 Eh
Thermal correction to Enthalpy 0.118383 Eh
Thermal correction to Gibbs Free Energy 0.056106 Eh
Sum of electronic and zero-point Energies -3104.587389 Eh
Sum of electronic and thermal Energies -3104.571565 Eh
Sum of electronic and thermal Enthalpies -3104.570621 Eh
Sum of electronic and thermal Free Energies -3104.632897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 0.7568 2.1339 2.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0452 -126.6730 -128.0018 3.1612 8.7431 -0.2319

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