GENERAL INFO

Title: 000244626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13Cl3O2
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: -1880.48029347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9077 -0.1300 0.7582 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5503 -103.5115 -107.3773 -0.5074 -1.1128 -2.5947

JOB |

Energies

Energy Value Units
SCF Done: -1880.48017507 Eh
Zero-point correction 0.206546 Eh
Thermal correction to Energy 0.221955 Eh
Thermal correction to Enthalpy 0.222900 Eh
Thermal correction to Gibbs Free Energy 0.161703 Eh
Sum of electronic and zero-point Energies -1880.273629 Eh
Sum of electronic and thermal Energies -1880.258220 Eh
Sum of electronic and thermal Enthalpies -1880.257275 Eh
Sum of electronic and thermal Free Energies -1880.318473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8923 0.3711 0.7597 3.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3067 -103.9978 -107.2116 -0.8455 -0.4947 -2.9868

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