GENERAL INFO

Title: 000091392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1841.20897147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9871 1.1890 1.1355 1.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4389 -104.1551 -98.8087 4.3522 -4.6422 1.9165

JOB |

Energies

Energy Value Units
SCF Done: -1841.20894864 Eh
Zero-point correction 0.174056 Eh
Thermal correction to Energy 0.190204 Eh
Thermal correction to Enthalpy 0.191149 Eh
Thermal correction to Gibbs Free Energy 0.126793 Eh
Sum of electronic and zero-point Energies -1841.034892 Eh
Sum of electronic and thermal Energies -1841.018744 Eh
Sum of electronic and thermal Enthalpies -1841.017800 Eh
Sum of electronic and thermal Free Energies -1841.082156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8027 1.2561 1.2065 1.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5820 -104.1412 -98.4960 2.0436 -4.3951 2.7253

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