GENERAL INFO

Title: 000287021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10Cl8N2
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: -4169.57228389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.0041 -0.5230 0.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0934 -168.1367 -168.2567 -1.2144 -0.0054 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -4169.57225819 Eh
Zero-point correction 0.074760 Eh
Thermal correction to Energy 0.095323 Eh
Thermal correction to Enthalpy 0.096267 Eh
Thermal correction to Gibbs Free Energy 0.020656 Eh
Sum of electronic and zero-point Energies -4169.497498 Eh
Sum of electronic and thermal Energies -4169.476936 Eh
Sum of electronic and thermal Enthalpies -4169.475991 Eh
Sum of electronic and thermal Free Energies -4169.551602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.5228 0.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1999 -168.0316 -168.3629 -1.2538 0.0004 0.0003

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