GENERAL INFO

Title: 000227709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2O3
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: -1569.93180579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1447 0.1707 0.5792 3.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1539 -102.2123 -106.0500 -2.5548 0.8448 4.8711

JOB |

Energies

Energy Value Units
SCF Done: -1569.93180099 Eh
Zero-point correction 0.185181 Eh
Thermal correction to Energy 0.201222 Eh
Thermal correction to Enthalpy 0.202167 Eh
Thermal correction to Gibbs Free Energy 0.138176 Eh
Sum of electronic and zero-point Energies -1569.746620 Eh
Sum of electronic and thermal Energies -1569.730579 Eh
Sum of electronic and thermal Enthalpies -1569.729634 Eh
Sum of electronic and thermal Free Energies -1569.793625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1537 0.5382 -0.1343 3.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5719 -100.2643 -107.3965 -1.1019 2.4891 -3.7305

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