GENERAL INFO

Title: 000287431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15BrO
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: -439.985041785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4381 4.0033 1.4217 5.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8506 -82.8526 -76.5968 2.1573 -2.1464 -4.2253

JOB |

Energies

Energy Value Units
SCF Done: -439.985015371 Eh
Zero-point correction 0.222538 Eh
Thermal correction to Energy 0.234626 Eh
Thermal correction to Enthalpy 0.235570 Eh
Thermal correction to Gibbs Free Energy 0.181559 Eh
Sum of electronic and zero-point Energies -439.762477 Eh
Sum of electronic and thermal Energies -439.750389 Eh
Sum of electronic and thermal Enthalpies -439.749445 Eh
Sum of electronic and thermal Free Energies -439.803456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4673 -3.9543 1.4861 5.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9522 -82.9313 -76.3818 -2.9066 3.0581 4.4140

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