GENERAL INFO

Title: 000076207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1532.14812202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0089 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6715 -103.6259 -92.6145 2.8937 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1532.14813391 Eh
Zero-point correction 0.194920 Eh
Thermal correction to Energy 0.211585 Eh
Thermal correction to Enthalpy 0.212529 Eh
Thermal correction to Gibbs Free Energy 0.144863 Eh
Sum of electronic and zero-point Energies -1531.953214 Eh
Sum of electronic and thermal Energies -1531.936549 Eh
Sum of electronic and thermal Enthalpies -1531.935605 Eh
Sum of electronic and thermal Free Energies -1532.003271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0089 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2281 -104.0718 -92.6142 -5.8727 -0.0005 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License