GENERAL INFO

Title: 000289848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Br2O
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: -870.202768617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3047 4.7666 -1.0931 5.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2021 -145.9690 -159.6716 15.2305 -0.5786 -0.9835

JOB |

Energies

Energy Value Units
SCF Done: -870.202747263 Eh
Zero-point correction 0.254752 Eh
Thermal correction to Energy 0.273457 Eh
Thermal correction to Enthalpy 0.274402 Eh
Thermal correction to Gibbs Free Energy 0.204676 Eh
Sum of electronic and zero-point Energies -869.947996 Eh
Sum of electronic and thermal Energies -869.929290 Eh
Sum of electronic and thermal Enthalpies -869.928346 Eh
Sum of electronic and thermal Free Energies -869.998071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5066 3.3497 1.8193 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4126 -133.6077 -159.9661 -9.3863 0.9554 2.4955

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