GENERAL INFO

Title: 000094465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -807.863249910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3368 -1.6874 -1.7897 2.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0556 -61.7961 -68.2321 4.6100 5.1496 -4.0144

JOB |

Energies

Energy Value Units
SCF Done: -807.863261789 Eh
Zero-point correction 0.152607 Eh
Thermal correction to Energy 0.160783 Eh
Thermal correction to Enthalpy 0.161727 Eh
Thermal correction to Gibbs Free Energy 0.119024 Eh
Sum of electronic and zero-point Energies -807.710654 Eh
Sum of electronic and thermal Energies -807.702479 Eh
Sum of electronic and thermal Enthalpies -807.701535 Eh
Sum of electronic and thermal Free Energies -807.744238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7210 1.6172 1.5037 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1072 -60.7499 -66.4325 -4.0944 -4.7268 -3.1812

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