GENERAL INFO

Title: 000069326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 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: -844.928380807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2378 1.1564 0.1688 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3848 -59.7412 -69.1734 -5.2640 -0.0555 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -844.928386583 Eh
Zero-point correction 0.148411 Eh
Thermal correction to Energy 0.158165 Eh
Thermal correction to Enthalpy 0.159110 Eh
Thermal correction to Gibbs Free Energy 0.112691 Eh
Sum of electronic and zero-point Energies -844.779975 Eh
Sum of electronic and thermal Energies -844.770221 Eh
Sum of electronic and thermal Enthalpies -844.769277 Eh
Sum of electronic and thermal Free Energies -844.815695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2248 -1.2035 0.0003 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3851 -59.6724 -69.1819 -5.4242 -0.0008 0.0037

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