GENERAL INFO

Title: 000028460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 3
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: -1492.67481375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3603 -0.1667 -0.0344 1.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1587 -103.4946 -95.4306 11.3271 1.5176 -0.2905

JOB |

Energies

Energy Value Units
SCF Done: -1492.67482625 Eh
Zero-point correction 0.152107 Eh
Thermal correction to Energy 0.166245 Eh
Thermal correction to Enthalpy 0.167189 Eh
Thermal correction to Gibbs Free Energy 0.109604 Eh
Sum of electronic and zero-point Energies -1492.522719 Eh
Sum of electronic and thermal Energies -1492.508581 Eh
Sum of electronic and thermal Enthalpies -1492.507637 Eh
Sum of electronic and thermal Free Energies -1492.565223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3679 0.0879 0.0171 1.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0088 -104.7645 -95.4545 9.7466 0.0082 -0.0627

Report data Creative Commons License
This HTML file Creative Commons License