GENERAL INFO

Title: 000256677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO
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: -921.063857260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9949 -4.7054 -0.2825 5.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4458 -80.2224 -77.6975 1.6102 0.3561 0.1555

JOB |

Energies

Energy Value Units
SCF Done: -921.063864354 Eh
Zero-point correction 0.161834 Eh
Thermal correction to Energy 0.171806 Eh
Thermal correction to Enthalpy 0.172751 Eh
Thermal correction to Gibbs Free Energy 0.125806 Eh
Sum of electronic and zero-point Energies -920.902030 Eh
Sum of electronic and thermal Energies -920.892058 Eh
Sum of electronic and thermal Enthalpies -920.891114 Eh
Sum of electronic and thermal Free Energies -920.938058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5046 -4.4579 -0.2261 5.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5196 -80.0387 -77.6949 2.6302 0.4661 0.2244

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