GENERAL INFO

Title: 000296849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Br2
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: -418.073993663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5048 -1.4246 -0.0597 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2411 -96.9105 -93.5827 -2.3275 -0.4241 2.6286

JOB |

Energies

Energy Value Units
SCF Done: -418.074067009 Eh
Zero-point correction 0.258674 Eh
Thermal correction to Energy 0.272940 Eh
Thermal correction to Enthalpy 0.273884 Eh
Thermal correction to Gibbs Free Energy 0.216381 Eh
Sum of electronic and zero-point Energies -417.815393 Eh
Sum of electronic and thermal Energies -417.801127 Eh
Sum of electronic and thermal Enthalpies -417.800183 Eh
Sum of electronic and thermal Free Energies -417.857686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5606 -1.1523 -0.4470 4.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1289 -97.6987 -92.1923 0.4566 -0.1927 1.0534

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