GENERAL INFO

Title: 000006845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -883.977180785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2323 1.7106 -1.6045 2.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7526 -71.5175 -81.6438 -5.6060 6.2342 4.5122

JOB |

Energies

Energy Value Units
SCF Done: -883.977216085 Eh
Zero-point correction 0.164022 Eh
Thermal correction to Energy 0.173564 Eh
Thermal correction to Enthalpy 0.174508 Eh
Thermal correction to Gibbs Free Energy 0.128297 Eh
Sum of electronic and zero-point Energies -883.813194 Eh
Sum of electronic and thermal Energies -883.803652 Eh
Sum of electronic and thermal Enthalpies -883.802708 Eh
Sum of electronic and thermal Free Energies -883.848919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8675 1.1829 1.4602 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0968 -67.2923 -80.5893 3.9792 6.8583 -2.0200

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