GENERAL INFO

Title: 000032883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19277
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: -769.802285193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4727 1.4682 0.0612 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3216 -58.2197 -63.7372 4.2671 -0.1159 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -769.802289503 Eh
Zero-point correction 0.143371 Eh
Thermal correction to Energy 0.152626 Eh
Thermal correction to Enthalpy 0.153570 Eh
Thermal correction to Gibbs Free Energy 0.108263 Eh
Sum of electronic and zero-point Energies -769.658918 Eh
Sum of electronic and thermal Energies -769.649663 Eh
Sum of electronic and thermal Enthalpies -769.648719 Eh
Sum of electronic and thermal Free Energies -769.694027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7060 1.1887 0.0622 2.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9064 -56.2062 -63.7356 3.8358 -0.1457 -0.0351

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