GENERAL INFO

Title: 000016323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1
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: -922.015326688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3775 -0.0003 -0.0003 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0190 -79.3963 -79.3997 -0.0008 -0.0010 -0.4993

JOB |

Energies

Energy Value Units
SCF Done: -922.015333261 Eh
Zero-point correction 0.168167 Eh
Thermal correction to Energy 0.177870 Eh
Thermal correction to Enthalpy 0.178814 Eh
Thermal correction to Gibbs Free Energy 0.131939 Eh
Sum of electronic and zero-point Energies -921.847166 Eh
Sum of electronic and thermal Energies -921.837463 Eh
Sum of electronic and thermal Enthalpies -921.836519 Eh
Sum of electronic and thermal Free Energies -921.883394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3774 0.0000 0.0000 2.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7356 -78.9498 -79.8484 0.0002 0.0002 0.2181

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