GENERAL INFO

Title: 000057498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 5 O 1
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: -2726.51058006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6282 -0.4701 1.5863 1.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9753 -121.9504 -133.0819 4.2244 0.0733 -2.4827

JOB |

Energies

Energy Value Units
SCF Done: -2726.51048764 Eh
Zero-point correction 0.228276 Eh
Thermal correction to Energy 0.247354 Eh
Thermal correction to Enthalpy 0.248299 Eh
Thermal correction to Gibbs Free Energy 0.177464 Eh
Sum of electronic and zero-point Energies -2726.282211 Eh
Sum of electronic and thermal Energies -2726.263133 Eh
Sum of electronic and thermal Enthalpies -2726.262189 Eh
Sum of electronic and thermal Free Energies -2726.333024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6529 -0.0964 1.6411 1.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4725 -123.2991 -131.1955 3.5378 -0.7368 -5.0366

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