GENERAL INFO

Title: 000236616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3O2
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: -2106.42937546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6139 -3.1158 -0.0183 3.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0747 -137.6506 -136.0905 -9.4078 2.7344 3.3828

JOB |

Energies

Energy Value Units
SCF Done: -2106.42936549 Eh
Zero-point correction 0.197178 Eh
Thermal correction to Energy 0.214399 Eh
Thermal correction to Enthalpy 0.215343 Eh
Thermal correction to Gibbs Free Energy 0.149996 Eh
Sum of electronic and zero-point Energies -2106.232187 Eh
Sum of electronic and thermal Energies -2106.214967 Eh
Sum of electronic and thermal Enthalpies -2106.214022 Eh
Sum of electronic and thermal Free Energies -2106.279370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5712 -3.0801 -0.5970 3.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2881 -136.0811 -137.5186 9.2296 4.6577 -3.5877

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