GENERAL INFO

Title: 000032887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19272
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: -769.801823749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7336 0.0020 0.1206 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8165 -52.3870 -63.7376 0.0066 -0.1352 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -769.801823968 Eh
Zero-point correction 0.143126 Eh
Thermal correction to Energy 0.152566 Eh
Thermal correction to Enthalpy 0.153511 Eh
Thermal correction to Gibbs Free Energy 0.107158 Eh
Sum of electronic and zero-point Energies -769.658698 Eh
Sum of electronic and thermal Energies -769.649258 Eh
Sum of electronic and thermal Enthalpies -769.648313 Eh
Sum of electronic and thermal Free Energies -769.694666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7332 0.0009 0.1288 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9322 -52.3870 -63.7359 0.0023 -0.1920 0.0000

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