GENERAL INFO

Title: 000005977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 3 O 1
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: -1611.46016109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7817 0.1019 -1.3082 4.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0304 -68.4012 -71.3959 -0.0385 0.6229 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -1611.46017539 Eh
Zero-point correction 0.103745 Eh
Thermal correction to Energy 0.113460 Eh
Thermal correction to Enthalpy 0.114404 Eh
Thermal correction to Gibbs Free Energy 0.068759 Eh
Sum of electronic and zero-point Energies -1611.356430 Eh
Sum of electronic and thermal Energies -1611.346715 Eh
Sum of electronic and thermal Enthalpies -1611.345771 Eh
Sum of electronic and thermal Free Energies -1611.391417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8308 -0.0017 1.1609 4.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5812 -68.3858 -71.4216 -0.0089 0.6524 0.0100

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