GENERAL INFO

Title: 000222338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21BrO2
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: -594.839955833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 -2.5805 -0.1986 2.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6524 -98.1893 -101.7439 -3.4522 1.7904 1.1093

JOB |

Energies

Energy Value Units
SCF Done: -594.839918707 Eh
Zero-point correction 0.300696 Eh
Thermal correction to Energy 0.319292 Eh
Thermal correction to Enthalpy 0.320237 Eh
Thermal correction to Gibbs Free Energy 0.249871 Eh
Sum of electronic and zero-point Energies -594.539223 Eh
Sum of electronic and thermal Energies -594.520626 Eh
Sum of electronic and thermal Enthalpies -594.519682 Eh
Sum of electronic and thermal Free Energies -594.590048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9873 2.3288 -0.8685 2.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4217 -95.6808 -101.3992 -4.0588 -2.3581 -0.6307

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