GENERAL INFO

Title: 000263248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl3O2
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: -2033.90682582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 -3.0563 -1.2421 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7751 -126.1006 -125.0526 -8.1863 -3.2169 1.9022

JOB |

Energies

Energy Value Units
SCF Done: -2033.90678716 Eh
Zero-point correction 0.248906 Eh
Thermal correction to Energy 0.269042 Eh
Thermal correction to Enthalpy 0.269986 Eh
Thermal correction to Gibbs Free Energy 0.198311 Eh
Sum of electronic and zero-point Energies -2033.657881 Eh
Sum of electronic and thermal Energies -2033.637745 Eh
Sum of electronic and thermal Enthalpies -2033.636801 Eh
Sum of electronic and thermal Free Energies -2033.708476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7664 2.8824 -1.8213 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8190 -125.5062 -125.7263 -6.3939 2.6095 -0.9433

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