GENERAL INFO

Title: 000282416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Br2
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: -723.735880619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1969 -0.9397 -4.0580 4.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9047 -145.3702 -143.8761 -3.5851 1.1723 -0.3119

JOB |

Energies

Energy Value Units
SCF Done: -723.735914287 Eh
Zero-point correction 0.322157 Eh
Thermal correction to Energy 0.343700 Eh
Thermal correction to Enthalpy 0.344644 Eh
Thermal correction to Gibbs Free Energy 0.267755 Eh
Sum of electronic and zero-point Energies -723.413757 Eh
Sum of electronic and thermal Energies -723.392214 Eh
Sum of electronic and thermal Enthalpies -723.391270 Eh
Sum of electronic and thermal Free Energies -723.468159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6876 -0.7916 4.0361 4.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6210 -140.5502 -138.1959 10.8349 0.6314 -0.3863

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