GENERAL INFO

Title: 000091227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 Br 2 O 1
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: -533.650354032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 1.1563 1.8790 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5071 -114.5598 -107.8037 9.6959 10.5830 -1.0630

JOB |

Energies

Energy Value Units
SCF Done: -533.650344879 Eh
Zero-point correction 0.310457 Eh
Thermal correction to Energy 0.329706 Eh
Thermal correction to Enthalpy 0.330651 Eh
Thermal correction to Gibbs Free Energy 0.256019 Eh
Sum of electronic and zero-point Energies -533.339888 Eh
Sum of electronic and thermal Energies -533.320639 Eh
Sum of electronic and thermal Enthalpies -533.319694 Eh
Sum of electronic and thermal Free Energies -533.394326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2130 -1.1701 1.8767 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4558 -114.0882 -107.8860 11.7422 -14.0315 0.8622

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