GENERAL INFO

Title: 000032885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -769.803001292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.4467 0.0002 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6632 -60.0589 -63.7620 0.0019 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -769.803001292 Eh
Zero-point correction 0.143713 Eh
Thermal correction to Energy 0.152727 Eh
Thermal correction to Enthalpy 0.153671 Eh
Thermal correction to Gibbs Free Energy 0.109717 Eh
Sum of electronic and zero-point Energies -769.659288 Eh
Sum of electronic and thermal Energies -769.650274 Eh
Sum of electronic and thermal Enthalpies -769.649330 Eh
Sum of electronic and thermal Free Energies -769.693285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4467 0.0001 -0.0002 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0642 -52.6632 -63.7620 0.0003 0.0003 -0.0003

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