GENERAL INFO

Title: 000263757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Br2
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: -802.220610081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0055 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9403 -144.5641 -144.5547 0.4716 -0.0057 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -802.220599113 Eh
Zero-point correction 0.374688 Eh
Thermal correction to Energy 0.397479 Eh
Thermal correction to Enthalpy 0.398423 Eh
Thermal correction to Gibbs Free Energy 0.322292 Eh
Sum of electronic and zero-point Energies -801.845912 Eh
Sum of electronic and thermal Energies -801.823120 Eh
Sum of electronic and thermal Enthalpies -801.822176 Eh
Sum of electronic and thermal Free Energies -801.898307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0056 0.0007 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9488 -144.5546 -144.5558 -0.0022 -0.0258 0.0000

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