GENERAL INFO

Title: 000064944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Cl 2 O 5
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: -2062.78013815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4629 -1.3641 -5.5125 5.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5419 -143.2152 -178.2958 -10.1576 1.2981 -13.4736

JOB |

Energies

Energy Value Units
SCF Done: -2062.78015437 Eh
Zero-point correction 0.247329 Eh
Thermal correction to Energy 0.269174 Eh
Thermal correction to Enthalpy 0.270118 Eh
Thermal correction to Gibbs Free Energy 0.195734 Eh
Sum of electronic and zero-point Energies -2062.532825 Eh
Sum of electronic and thermal Energies -2062.510980 Eh
Sum of electronic and thermal Enthalpies -2062.510036 Eh
Sum of electronic and thermal Free Energies -2062.584421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3915 -1.2351 -5.5613 5.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5644 -142.7187 -179.4934 -10.1233 1.0517 -13.0399

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