GENERAL INFO

Title: 000258004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO
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: -922.207503668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6333 2.5158 -0.5048 2.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9231 -73.7137 -80.9885 -7.5116 4.2892 1.8647

JOB |

Energies

Energy Value Units
SCF Done: -922.207519948 Eh
Zero-point correction 0.180404 Eh
Thermal correction to Energy 0.192608 Eh
Thermal correction to Enthalpy 0.193552 Eh
Thermal correction to Gibbs Free Energy 0.139901 Eh
Sum of electronic and zero-point Energies -922.027116 Eh
Sum of electronic and thermal Energies -922.014912 Eh
Sum of electronic and thermal Enthalpies -922.013967 Eh
Sum of electronic and thermal Free Energies -922.067619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7686 2.5260 0.1174 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4163 -73.0306 -79.9791 7.2239 3.6202 -1.8091

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