GENERAL INFO

Title: 000040499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 O 4
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: -1761.66961057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3274 7.9557 -0.4856 8.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8011 -135.5059 -128.4778 -5.7772 0.9494 -1.2482

JOB |

Energies

Energy Value Units
SCF Done: -1761.66961922 Eh
Zero-point correction 0.251069 Eh
Thermal correction to Energy 0.271327 Eh
Thermal correction to Enthalpy 0.272271 Eh
Thermal correction to Gibbs Free Energy 0.199521 Eh
Sum of electronic and zero-point Energies -1761.418550 Eh
Sum of electronic and thermal Energies -1761.398292 Eh
Sum of electronic and thermal Enthalpies -1761.397348 Eh
Sum of electronic and thermal Free Energies -1761.470098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2250 -7.9727 -0.4750 8.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0963 -129.6031 -128.5575 -5.7450 -0.9039 1.0118

Report data Creative Commons License
This HTML file Creative Commons License