GENERAL INFO

Title: 000264107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Cl2O2
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: -1800.45992388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2248 -0.9794 -1.4709 4.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8100 -139.0477 -145.4249 3.6388 -9.6893 -2.6998

JOB |

Energies

Energy Value Units
SCF Done: -1800.45983699 Eh
Zero-point correction 0.254752 Eh
Thermal correction to Energy 0.272456 Eh
Thermal correction to Enthalpy 0.273401 Eh
Thermal correction to Gibbs Free Energy 0.208251 Eh
Sum of electronic and zero-point Energies -1800.205085 Eh
Sum of electronic and thermal Energies -1800.187381 Eh
Sum of electronic and thermal Enthalpies -1800.186436 Eh
Sum of electronic and thermal Free Energies -1800.251586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7809 -2.2162 1.3277 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4326 -141.8168 -144.4947 0.6626 -9.0444 6.4364

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