GENERAL INFO

Title: 000108347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 Cl 10
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: -4981.43625068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9505 -0.0001 0.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6092 -185.4217 -178.8082 0.0008 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -4981.43625069 Eh
Zero-point correction 0.093406 Eh
Thermal correction to Energy 0.113130 Eh
Thermal correction to Enthalpy 0.114074 Eh
Thermal correction to Gibbs Free Energy 0.044758 Eh
Sum of electronic and zero-point Energies -4981.342844 Eh
Sum of electronic and thermal Energies -4981.323121 Eh
Sum of electronic and thermal Enthalpies -4981.322177 Eh
Sum of electronic and thermal Free Energies -4981.391493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9505 -0.0001 0.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6092 -185.3109 -178.8082 0.0001 0.0001 0.0005

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