GENERAL INFO

Title: 000230822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl3O3
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: -2143.50842082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 -3.0756 2.5885 4.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5694 -126.8190 -134.9105 -2.4969 0.7591 -7.9969

JOB |

Energies

Energy Value Units
SCF Done: -2143.50843431 Eh
Zero-point correction 0.193763 Eh
Thermal correction to Energy 0.212389 Eh
Thermal correction to Enthalpy 0.213333 Eh
Thermal correction to Gibbs Free Energy 0.141999 Eh
Sum of electronic and zero-point Energies -2143.314671 Eh
Sum of electronic and thermal Energies -2143.296045 Eh
Sum of electronic and thermal Enthalpies -2143.295101 Eh
Sum of electronic and thermal Free Energies -2143.366435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3935 3.8155 -1.2764 4.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5669 -120.6990 -139.2240 2.6952 -0.2755 -3.3885

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