GENERAL INFO

Title: 000189934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 O 2
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: -1265.29334256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5666 3.2180 1.8741 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6474 -68.1697 -72.1724 -0.3121 0.9834 -1.1430

JOB |

Energies

Energy Value Units
SCF Done: -1265.29335436 Eh
Zero-point correction 0.124213 Eh
Thermal correction to Energy 0.135385 Eh
Thermal correction to Enthalpy 0.136329 Eh
Thermal correction to Gibbs Free Energy 0.086389 Eh
Sum of electronic and zero-point Energies -1265.169141 Eh
Sum of electronic and thermal Energies -1265.157969 Eh
Sum of electronic and thermal Enthalpies -1265.157025 Eh
Sum of electronic and thermal Free Energies -1265.206965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4693 2.2504 -2.2717 4.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8076 -66.3302 -72.3547 1.4392 -0.0720 -0.4706

Report data Creative Commons License
This HTML file Creative Commons License