GENERAL INFO

Title: 000285467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2O4
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: -1721.22299126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9553 -3.2890 0.7674 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1499 -126.0482 -134.4858 -7.8850 -2.1638 -6.5937

JOB |

Energies

Energy Value Units
SCF Done: -1721.22304992 Eh
Zero-point correction 0.199566 Eh
Thermal correction to Energy 0.217593 Eh
Thermal correction to Enthalpy 0.218537 Eh
Thermal correction to Gibbs Free Energy 0.152569 Eh
Sum of electronic and zero-point Energies -1721.023483 Eh
Sum of electronic and thermal Energies -1721.005457 Eh
Sum of electronic and thermal Enthalpies -1721.004513 Eh
Sum of electronic and thermal Free Energies -1721.070481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5476 -3.3900 -1.1592 3.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8512 -129.4308 -132.5201 3.5758 0.5647 7.7769

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