GENERAL INFO

Title: 000226380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl5O4
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: -3215.87724026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 3.8550 0.2470 3.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5073 -167.4203 -183.5310 3.0086 8.4852 4.5430

JOB |

Energies

Energy Value Units
SCF Done: -3215.87733355 Eh
Zero-point correction 0.234735 Eh
Thermal correction to Energy 0.259485 Eh
Thermal correction to Enthalpy 0.260429 Eh
Thermal correction to Gibbs Free Energy 0.174316 Eh
Sum of electronic and zero-point Energies -3215.642599 Eh
Sum of electronic and thermal Energies -3215.617848 Eh
Sum of electronic and thermal Enthalpies -3215.616904 Eh
Sum of electronic and thermal Free Energies -3215.703018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 3.2647 -1.3330 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8001 -173.2083 -176.4134 7.2620 3.7499 -10.8407

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