GENERAL INFO

Title: 000026689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16826
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 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: -1072.52325376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7067 -2.5239 -0.2385 4.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9488 -88.8826 -90.1344 9.2721 0.9790 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1072.52326852 Eh
Zero-point correction 0.189139 Eh
Thermal correction to Energy 0.203524 Eh
Thermal correction to Enthalpy 0.204469 Eh
Thermal correction to Gibbs Free Energy 0.144513 Eh
Sum of electronic and zero-point Energies -1072.334130 Eh
Sum of electronic and thermal Energies -1072.319744 Eh
Sum of electronic and thermal Enthalpies -1072.318800 Eh
Sum of electronic and thermal Free Energies -1072.378756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6624 -2.5996 -0.0016 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1739 -88.9078 -90.1364 9.8983 -0.0511 0.2974

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