GENERAL INFO

Title: 000013686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1072.52122125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 0.7136 2.2638 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4919 -92.9102 -90.8824 9.3762 -7.6885 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1072.52124167 Eh
Zero-point correction 0.190281 Eh
Thermal correction to Energy 0.204173 Eh
Thermal correction to Enthalpy 0.205117 Eh
Thermal correction to Gibbs Free Energy 0.145469 Eh
Sum of electronic and zero-point Energies -1072.330960 Eh
Sum of electronic and thermal Energies -1072.317068 Eh
Sum of electronic and thermal Enthalpies -1072.316124 Eh
Sum of electronic and thermal Free Energies -1072.375773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0426 0.9421 2.1652 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1752 -91.9740 -90.1526 10.2501 -7.9302 -0.5893

JOB |

Energies

Energy Value Units
SCF Done: -1072.52124167 Eh
Zero-point correction 0.190281 Eh
Thermal correction to Energy 0.204173 Eh
Thermal correction to Enthalpy 0.205117 Eh
Thermal correction to Gibbs Free Energy 0.145469 Eh
Sum of electronic and zero-point Energies -1072.330960 Eh
Sum of electronic and thermal Energies -1072.317068 Eh
Sum of electronic and thermal Enthalpies -1072.316124 Eh
Sum of electronic and thermal Free Energies -1072.375773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0426 0.9421 2.1652 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1752 -91.9740 -90.1526 10.2501 -7.9302 -0.5893

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