GENERAL INFO

Title: 000257946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO
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: -882.949269472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7375 1.0139 0.2873 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7831 -63.8030 -76.3572 -4.6496 -0.4106 1.1985

JOB |

Energies

Energy Value Units
SCF Done: -882.949260181 Eh
Zero-point correction 0.152291 Eh
Thermal correction to Energy 0.162247 Eh
Thermal correction to Enthalpy 0.163191 Eh
Thermal correction to Gibbs Free Energy 0.115747 Eh
Sum of electronic and zero-point Energies -882.796970 Eh
Sum of electronic and thermal Energies -882.787013 Eh
Sum of electronic and thermal Enthalpies -882.786069 Eh
Sum of electronic and thermal Free Energies -882.833513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7384 -1.0524 -0.0030 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5097 -63.7187 -76.4724 4.9142 0.0205 -0.0283

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