GENERAL INFO

Title: 000187782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 3 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: -1955.41342749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6929 -0.1787 -2.2420 3.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6077 -106.6877 -120.4248 -5.0367 3.1115 7.9707

JOB |

Energies

Energy Value Units
SCF Done: -1955.41340571 Eh
Zero-point correction 0.193519 Eh
Thermal correction to Energy 0.209738 Eh
Thermal correction to Enthalpy 0.210682 Eh
Thermal correction to Gibbs Free Energy 0.147654 Eh
Sum of electronic and zero-point Energies -1955.219887 Eh
Sum of electronic and thermal Energies -1955.203667 Eh
Sum of electronic and thermal Enthalpies -1955.202723 Eh
Sum of electronic and thermal Free Energies -1955.265751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5127 0.1020 -2.4466 3.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9192 -111.9302 -115.7024 -5.2501 -2.4808 -10.2950

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