GENERAL INFO

Title: 000282724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl2O2
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: -1421.07853858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.4287 -0.0049 0.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3098 -80.8638 -92.5982 -0.1488 -7.7035 -0.1312

JOB |

Energies

Energy Value Units
SCF Done: -1421.07866263 Eh
Zero-point correction 0.216956 Eh
Thermal correction to Energy 0.230851 Eh
Thermal correction to Enthalpy 0.231795 Eh
Thermal correction to Gibbs Free Energy 0.177234 Eh
Sum of electronic and zero-point Energies -1420.861707 Eh
Sum of electronic and thermal Energies -1420.847812 Eh
Sum of electronic and thermal Enthalpies -1420.846868 Eh
Sum of electronic and thermal Free Energies -1420.901428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.4289 -0.0007 0.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1420 -80.8511 -89.7640 0.0082 5.6845 -0.0025

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