GENERAL INFO

Title: 000228438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142340
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: -477.080313119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1535 2.3770 -0.6979 2.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0045 -77.6386 -82.9728 1.8934 0.9884 -0.1986

JOB |

Energies

Energy Value Units
SCF Done: -477.080273985 Eh
Zero-point correction 0.216149 Eh
Thermal correction to Energy 0.230462 Eh
Thermal correction to Enthalpy 0.231407 Eh
Thermal correction to Gibbs Free Energy 0.173747 Eh
Sum of electronic and zero-point Energies -476.864125 Eh
Sum of electronic and thermal Energies -476.849812 Eh
Sum of electronic and thermal Enthalpies -476.848867 Eh
Sum of electronic and thermal Free Energies -476.906527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 1.6860 -1.7336 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7750 -77.7717 -81.6792 1.7795 -0.3914 -2.9979

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