GENERAL INFO

Title: 000176890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 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: -3141.57773373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2807 0.0000 2.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5468 -127.4748 -133.5036 -0.0002 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3141.57773373 Eh
Zero-point correction 0.086760 Eh
Thermal correction to Energy 0.101558 Eh
Thermal correction to Enthalpy 0.102502 Eh
Thermal correction to Gibbs Free Energy 0.041943 Eh
Sum of electronic and zero-point Energies -3141.490974 Eh
Sum of electronic and thermal Energies -3141.476176 Eh
Sum of electronic and thermal Enthalpies -3141.475231 Eh
Sum of electronic and thermal Free Energies -3141.535791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2807 0.0000 2.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5468 -126.5018 -133.5036 -0.0001 -0.0003 0.0000

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