GENERAL INFO

Title: 000247417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20Cl2O3
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: -2222.90454988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.7762 -0.0008 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9710 -205.2748 -188.5101 0.0022 4.6019 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -2222.90457624 Eh
Zero-point correction 0.395388 Eh
Thermal correction to Energy 0.423710 Eh
Thermal correction to Enthalpy 0.424654 Eh
Thermal correction to Gibbs Free Energy 0.332966 Eh
Sum of electronic and zero-point Energies -2222.509188 Eh
Sum of electronic and thermal Energies -2222.480867 Eh
Sum of electronic and thermal Enthalpies -2222.479922 Eh
Sum of electronic and thermal Free Energies -2222.571610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -4.7762 -0.0007 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3038 -202.5735 -188.1779 0.0021 -3.7319 0.0020

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