GENERAL INFO

Title: 000051126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -2833.47592671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8244 0.4839 0.0002 1.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1260 -135.6519 -138.1343 0.5589 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2833.47591568 Eh
Zero-point correction 0.112632 Eh
Thermal correction to Energy 0.128133 Eh
Thermal correction to Enthalpy 0.129077 Eh
Thermal correction to Gibbs Free Energy 0.068082 Eh
Sum of electronic and zero-point Energies -2833.363284 Eh
Sum of electronic and thermal Energies -2833.347782 Eh
Sum of electronic and thermal Enthalpies -2833.346838 Eh
Sum of electronic and thermal Free Energies -2833.407834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8322 0.4534 -0.0002 1.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2242 -135.7251 -138.1341 -0.6863 0.0003 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License