GENERAL INFO

Title: 000091648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 9
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: -4597.00711861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5418 -0.0009 -0.9898 1.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7368 -182.4320 -179.5124 0.0038 4.6489 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -4597.00709086 Eh
Zero-point correction 0.091036 Eh
Thermal correction to Energy 0.112058 Eh
Thermal correction to Enthalpy 0.113002 Eh
Thermal correction to Gibbs Free Energy 0.037494 Eh
Sum of electronic and zero-point Energies -4596.916054 Eh
Sum of electronic and thermal Energies -4596.895033 Eh
Sum of electronic and thermal Enthalpies -4596.894089 Eh
Sum of electronic and thermal Free Energies -4596.969597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 -0.0004 1.0037 1.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8957 -182.4325 -179.1163 -0.0015 4.7067 -0.0010

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