GENERAL INFO

Title: 000099508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Cl 2 O 3
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: -1912.49423728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 2.2730 -5.6080 6.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2822 -146.6040 -167.6617 0.0235 -0.0192 -14.0607

JOB |

Energies

Energy Value Units
SCF Done: -1912.49423612 Eh
Zero-point correction 0.240150 Eh
Thermal correction to Energy 0.259536 Eh
Thermal correction to Enthalpy 0.260481 Eh
Thermal correction to Gibbs Free Energy 0.191017 Eh
Sum of electronic and zero-point Energies -1912.254086 Eh
Sum of electronic and thermal Energies -1912.234700 Eh
Sum of electronic and thermal Enthalpies -1912.233756 Eh
Sum of electronic and thermal Free Energies -1912.303220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.3271 -5.5859 6.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2824 -144.7913 -167.6441 0.0038 -0.0019 -15.7664

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