GENERAL INFO

Title: 000233456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClO
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: -885.375214094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2089 1.2585 -2.2742 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2214 -69.2120 -71.5768 -1.3235 -2.5097 1.4220

JOB |

Energies

Energy Value Units
SCF Done: -885.375166573 Eh
Zero-point correction 0.203842 Eh
Thermal correction to Energy 0.212913 Eh
Thermal correction to Enthalpy 0.213857 Eh
Thermal correction to Gibbs Free Energy 0.169239 Eh
Sum of electronic and zero-point Energies -885.171325 Eh
Sum of electronic and thermal Energies -885.162254 Eh
Sum of electronic and thermal Enthalpies -885.161310 Eh
Sum of electronic and thermal Free Energies -885.205928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3635 1.2502 -2.1892 2.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2334 -69.1152 -71.5215 0.5962 -3.7236 1.5395

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