GENERAL INFO

Title: 000062896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1840.23110463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1986 1.7820 1.6899 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6355 -113.6232 -92.0183 -0.2012 -1.3876 1.4576

JOB |

Energies

Energy Value Units
SCF Done: -1840.23107763 Eh
Zero-point correction 0.171441 Eh
Thermal correction to Energy 0.186239 Eh
Thermal correction to Enthalpy 0.187183 Eh
Thermal correction to Gibbs Free Energy 0.122989 Eh
Sum of electronic and zero-point Energies -1840.059637 Eh
Sum of electronic and thermal Energies -1840.044839 Eh
Sum of electronic and thermal Enthalpies -1840.043895 Eh
Sum of electronic and thermal Free Energies -1840.108089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0166 -0.6074 2.6064 4.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6619 -109.6952 -89.6852 -7.3035 -0.9987 -2.0049

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