GENERAL INFO

Title: 000007161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 3 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: -2069.77311206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2319 2.3285 0.3023 4.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9965 -137.3267 -125.9130 9.0687 1.1551 -1.1931

JOB |

Energies

Energy Value Units
SCF Done: -2069.77309983 Eh
Zero-point correction 0.225739 Eh
Thermal correction to Energy 0.245587 Eh
Thermal correction to Enthalpy 0.246531 Eh
Thermal correction to Gibbs Free Energy 0.172147 Eh
Sum of electronic and zero-point Energies -2069.547361 Eh
Sum of electronic and thermal Energies -2069.527513 Eh
Sum of electronic and thermal Enthalpies -2069.526568 Eh
Sum of electronic and thermal Free Energies -2069.600953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1994 -2.4057 0.0298 4.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8210 -137.3223 -125.8190 10.5639 -0.0221 0.6733

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