GENERAL INFO

Title: 000091391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1688.74538110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2265 0.2586 0.7102 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6888 -77.9154 -84.4493 0.0459 -0.2681 -3.1906

JOB |

Energies

Energy Value Units
SCF Done: -1688.74538263 Eh
Zero-point correction 0.137835 Eh
Thermal correction to Energy 0.150259 Eh
Thermal correction to Enthalpy 0.151204 Eh
Thermal correction to Gibbs Free Energy 0.098145 Eh
Sum of electronic and zero-point Energies -1688.607547 Eh
Sum of electronic and thermal Energies -1688.595123 Eh
Sum of electronic and thermal Enthalpies -1688.594179 Eh
Sum of electronic and thermal Free Energies -1688.647237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2096 0.3906 0.7018 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1186 -78.8168 -83.6754 -0.0008 -0.1050 -3.9442

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