GENERAL INFO

Title: 000023259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -4751.86339162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0021 -0.0405 0.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8668 -149.9243 -146.1112 0.0039 0.0587 0.0720

JOB |

Energies

Energy Value Units
SCF Done: -4751.86336960 Eh
Zero-point correction 0.032448 Eh
Thermal correction to Energy 0.049339 Eh
Thermal correction to Enthalpy 0.050283 Eh
Thermal correction to Gibbs Free Energy -0.012337 Eh
Sum of electronic and zero-point Energies -4751.830922 Eh
Sum of electronic and thermal Energies -4751.814031 Eh
Sum of electronic and thermal Enthalpies -4751.813086 Eh
Sum of electronic and thermal Free Energies -4751.875706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0028 -0.0404 0.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9137 -149.8793 -146.1087 -0.0261 0.0045 -0.0378

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