GENERAL INFO

Title: 000265887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O3
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: -1722.15129552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4800 0.0303 2.7956 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2780 -117.8811 -129.6810 -2.8820 10.4618 -1.5114

JOB |

Energies

Energy Value Units
SCF Done: -1722.15132329 Eh
Zero-point correction 0.208488 Eh
Thermal correction to Energy 0.226284 Eh
Thermal correction to Enthalpy 0.227228 Eh
Thermal correction to Gibbs Free Energy 0.159670 Eh
Sum of electronic and zero-point Energies -1721.942835 Eh
Sum of electronic and thermal Energies -1721.925040 Eh
Sum of electronic and thermal Enthalpies -1721.924095 Eh
Sum of electronic and thermal Free Energies -1721.991653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6586 0.7327 2.5929 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3434 -116.8079 -128.8719 -6.6077 -9.6871 -1.2857

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