GENERAL INFO

Title: 000235254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O4
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: -1836.61928909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 1.4667 -0.0269 1.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8641 -146.2138 -135.3454 0.1093 3.3022 0.2403

JOB |

Energies

Energy Value Units
SCF Done: -1836.61930448 Eh
Zero-point correction 0.241545 Eh
Thermal correction to Energy 0.262024 Eh
Thermal correction to Enthalpy 0.262968 Eh
Thermal correction to Gibbs Free Energy 0.188408 Eh
Sum of electronic and zero-point Energies -1836.377759 Eh
Sum of electronic and thermal Energies -1836.357281 Eh
Sum of electronic and thermal Enthalpies -1836.356337 Eh
Sum of electronic and thermal Free Energies -1836.430897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 1.4673 0.0001 1.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7103 -145.3933 -134.4941 -0.0400 1.4648 0.0159

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