GENERAL INFO

Title: 000247601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl
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: -807.854903260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0368 0.4877 -0.0999 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7209 -59.5925 -68.0299 2.5807 -0.0835 0.0905

JOB |

Energies

Energy Value Units
SCF Done: -807.854925116 Eh
Zero-point correction 0.151822 Eh
Thermal correction to Energy 0.159516 Eh
Thermal correction to Enthalpy 0.160460 Eh
Thermal correction to Gibbs Free Energy 0.118833 Eh
Sum of electronic and zero-point Energies -807.703103 Eh
Sum of electronic and thermal Energies -807.695409 Eh
Sum of electronic and thermal Enthalpies -807.694465 Eh
Sum of electronic and thermal Free Energies -807.736092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0628 0.3044 0.0000 3.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7487 -59.2721 -68.0254 1.6853 -0.0004 -0.0003

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