GENERAL INFO

Title: 000288441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Br2
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: -453.731158600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 3.8926 0.7455 4.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7486 -105.4665 -91.7945 -1.8591 0.3174 -4.1056

JOB |

Energies

Energy Value Units
SCF Done: -453.731170405 Eh
Zero-point correction 0.218027 Eh
Thermal correction to Energy 0.232290 Eh
Thermal correction to Enthalpy 0.233234 Eh
Thermal correction to Gibbs Free Energy 0.174553 Eh
Sum of electronic and zero-point Energies -453.513143 Eh
Sum of electronic and thermal Energies -453.498881 Eh
Sum of electronic and thermal Enthalpies -453.497936 Eh
Sum of electronic and thermal Free Energies -453.556618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0677 3.4025 0.2059 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0287 -101.6158 -90.5967 -1.9065 0.1889 0.1781

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