GENERAL INFO

Title: 000285939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13BrCl2
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: -1702.19455226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0283 -0.3245 -1.2813 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2696 -162.6115 -153.8773 7.8294 0.5259 1.9470

JOB |

Energies

Energy Value Units
SCF Done: -1702.19457679 Eh
Zero-point correction 0.261017 Eh
Thermal correction to Energy 0.281241 Eh
Thermal correction to Enthalpy 0.282186 Eh
Thermal correction to Gibbs Free Energy 0.208289 Eh
Sum of electronic and zero-point Energies -1701.933560 Eh
Sum of electronic and thermal Energies -1701.913335 Eh
Sum of electronic and thermal Enthalpies -1701.912391 Eh
Sum of electronic and thermal Free Energies -1701.986287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 0.2536 1.4517 2.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7171 -165.7125 -152.8358 -5.3269 1.6887 -0.4440

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