GENERAL INFO

Title: 000083262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 O 2
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: -883.238885250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6098 -0.0065 -0.2743 4.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9253 -67.2692 -67.6636 -0.2594 -1.5234 -2.9799

JOB |

Energies

Energy Value Units
SCF Done: -883.238881193 Eh
Zero-point correction 0.171165 Eh
Thermal correction to Energy 0.181184 Eh
Thermal correction to Enthalpy 0.182129 Eh
Thermal correction to Gibbs Free Energy 0.134614 Eh
Sum of electronic and zero-point Energies -883.067716 Eh
Sum of electronic and thermal Energies -883.057697 Eh
Sum of electronic and thermal Enthalpies -883.056753 Eh
Sum of electronic and thermal Free Energies -883.104267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5734 -0.5874 -0.2543 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2523 -68.2810 -66.9504 -1.3889 -1.1257 -3.1275

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