GENERAL INFO

Title: 000244225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O3
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: -1722.19942783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7667 -0.6154 1.0655 2.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5982 -119.1780 -128.4187 -4.5672 -4.3224 -2.4540

JOB |

Energies

Energy Value Units
SCF Done: -1722.19941533 Eh
Zero-point correction 0.207979 Eh
Thermal correction to Energy 0.226268 Eh
Thermal correction to Enthalpy 0.227212 Eh
Thermal correction to Gibbs Free Energy 0.158735 Eh
Sum of electronic and zero-point Energies -1721.991436 Eh
Sum of electronic and thermal Energies -1721.973148 Eh
Sum of electronic and thermal Enthalpies -1721.972203 Eh
Sum of electronic and thermal Free Energies -1722.040681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7523 -0.6423 -1.0735 2.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9338 -118.7356 -128.3608 4.0016 -4.5864 1.6561

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