GENERAL INFO

Title: 000288971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Br2
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: -837.858697747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2752 0.3714 -3.5353 3.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8689 -152.3947 -154.4690 0.6243 -2.3043 -1.0089

JOB |

Energies

Energy Value Units
SCF Done: -837.858711388 Eh
Zero-point correction 0.345657 Eh
Thermal correction to Energy 0.366263 Eh
Thermal correction to Enthalpy 0.367207 Eh
Thermal correction to Gibbs Free Energy 0.294322 Eh
Sum of electronic and zero-point Energies -837.513055 Eh
Sum of electronic and thermal Energies -837.492449 Eh
Sum of electronic and thermal Enthalpies -837.491505 Eh
Sum of electronic and thermal Free Energies -837.564389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4938 1.2375 -3.2408 3.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6956 -151.7867 -151.0504 -0.2850 -2.3315 -1.4136

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