GENERAL INFO

Title: 000249691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2
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: -1688.23829575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4104 -0.8338 -1.0449 1.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1545 -128.8903 -145.8781 -1.9157 0.3181 2.7710

JOB |

Energies

Energy Value Units
SCF Done: -1688.23827581 Eh
Zero-point correction 0.250226 Eh
Thermal correction to Energy 0.267622 Eh
Thermal correction to Enthalpy 0.268566 Eh
Thermal correction to Gibbs Free Energy 0.203369 Eh
Sum of electronic and zero-point Energies -1687.988050 Eh
Sum of electronic and thermal Energies -1687.970654 Eh
Sum of electronic and thermal Enthalpies -1687.969709 Eh
Sum of electronic and thermal Free Energies -1688.034907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5440 0.8644 -0.8024 1.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7758 -128.0789 -145.9682 0.1317 -1.2196 2.2649

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