GENERAL INFO

Title: 000108915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Br 1 O 2
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: -477.079539955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5407 -2.9641 -0.0795 4.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5968 -81.7798 -74.7019 8.6653 0.2336 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -477.079574102 Eh
Zero-point correction 0.216752 Eh
Thermal correction to Energy 0.231073 Eh
Thermal correction to Enthalpy 0.232017 Eh
Thermal correction to Gibbs Free Energy 0.173441 Eh
Sum of electronic and zero-point Energies -476.862822 Eh
Sum of electronic and thermal Energies -476.848501 Eh
Sum of electronic and thermal Enthalpies -476.847557 Eh
Sum of electronic and thermal Free Energies -476.906133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7071 2.7539 0.0255 4.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9183 -80.3746 -74.7016 -5.9294 -0.0437 0.1138

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