GENERAL INFO

Title: 000177093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 Br 2 O 2
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: -763.331751296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3072 -2.1880 -0.8613 2.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3084 -138.1359 -143.6943 5.2468 5.2378 -8.9390

JOB |

Energies

Energy Value Units
SCF Done: -763.331861459 Eh
Zero-point correction 0.384325 Eh
Thermal correction to Energy 0.406185 Eh
Thermal correction to Enthalpy 0.407129 Eh
Thermal correction to Gibbs Free Energy 0.330326 Eh
Sum of electronic and zero-point Energies -762.947537 Eh
Sum of electronic and thermal Energies -762.925677 Eh
Sum of electronic and thermal Enthalpies -762.924733 Eh
Sum of electronic and thermal Free Energies -763.001535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1715 -1.5880 0.0272 2.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7234 -135.3998 -137.2598 -8.7124 7.0608 6.1308

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