GENERAL INFO

Title: 000087513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -884.181235228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3942 -1.4557 0.0019 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5649 -66.3259 -74.9277 -7.6496 1.8198 0.3638

JOB |

Energies

Energy Value Units
SCF Done: -884.181254812 Eh
Zero-point correction 0.177037 Eh
Thermal correction to Energy 0.188183 Eh
Thermal correction to Enthalpy 0.189127 Eh
Thermal correction to Gibbs Free Energy 0.138490 Eh
Sum of electronic and zero-point Energies -884.004217 Eh
Sum of electronic and thermal Energies -883.993072 Eh
Sum of electronic and thermal Enthalpies -883.992128 Eh
Sum of electronic and thermal Free Energies -884.042765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4122 -1.4075 -0.1242 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9422 -66.6841 -74.8819 8.3106 1.8588 0.0139

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