GENERAL INFO

Title: 000293217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2O3
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: -1607.96065571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1317 -1.1334 -0.0453 1.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1083 -114.5815 -112.4379 3.0065 -0.1683 -0.4070

JOB |

Energies

Energy Value Units
SCF Done: -1607.96067872 Eh
Zero-point correction 0.188099 Eh
Thermal correction to Energy 0.205677 Eh
Thermal correction to Enthalpy 0.206621 Eh
Thermal correction to Gibbs Free Energy 0.141166 Eh
Sum of electronic and zero-point Energies -1607.772580 Eh
Sum of electronic and thermal Energies -1607.755002 Eh
Sum of electronic and thermal Enthalpies -1607.754058 Eh
Sum of electronic and thermal Free Energies -1607.819513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0640 -1.1399 0.0206 1.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4220 -114.1185 -112.4219 4.0220 -0.0370 0.0665

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