GENERAL INFO

Title: 000237833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15BrO2
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: -477.079775376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8970 -0.0518 3.2673 4.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6879 -74.0392 -82.9197 -0.0157 4.3440 -0.2379

JOB |

Energies

Energy Value Units
SCF Done: -477.079860017 Eh
Zero-point correction 0.216471 Eh
Thermal correction to Energy 0.230916 Eh
Thermal correction to Enthalpy 0.231860 Eh
Thermal correction to Gibbs Free Energy 0.172978 Eh
Sum of electronic and zero-point Energies -476.863389 Eh
Sum of electronic and thermal Energies -476.848944 Eh
Sum of electronic and thermal Enthalpies -476.848000 Eh
Sum of electronic and thermal Free Energies -476.906882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3661 0.0452 2.7807 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7843 -74.0425 -80.7533 0.0478 3.4809 -0.4352

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