GENERAL INFO

Title: 000222331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19BrO3
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: -630.707369868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4322 0.0958 -0.5825 3.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7406 -84.6579 -100.7831 -8.8870 1.3758 0.5646

JOB |

Energies

Energy Value Units
SCF Done: -630.707362470 Eh
Zero-point correction 0.277181 Eh
Thermal correction to Energy 0.295344 Eh
Thermal correction to Enthalpy 0.296288 Eh
Thermal correction to Gibbs Free Energy 0.226195 Eh
Sum of electronic and zero-point Energies -630.430181 Eh
Sum of electronic and thermal Energies -630.412018 Eh
Sum of electronic and thermal Enthalpies -630.411074 Eh
Sum of electronic and thermal Free Energies -630.481167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3209 -0.1842 -1.0332 3.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8416 -86.2422 -100.4103 -9.3874 1.2020 -3.1619

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