GENERAL INFO

Title: 000297690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188974
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: -1608.01156891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5659 -4.5414 0.1392 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9975 -106.9661 -112.5044 -24.2577 0.5809 3.3583

JOB |

Energies

Energy Value Units
SCF Done: -1608.01155462 Eh
Zero-point correction 0.190894 Eh
Thermal correction to Energy 0.206707 Eh
Thermal correction to Enthalpy 0.207651 Eh
Thermal correction to Gibbs Free Energy 0.147283 Eh
Sum of electronic and zero-point Energies -1607.820661 Eh
Sum of electronic and thermal Energies -1607.804848 Eh
Sum of electronic and thermal Enthalpies -1607.803903 Eh
Sum of electronic and thermal Free Energies -1607.864272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4113 4.6276 0.0003 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7395 -109.9096 -112.5075 -25.5629 0.0047 0.0012

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