GENERAL INFO

Title: 000177011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105271
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: -763.374937699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2579 0.4373 0.7476 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7940 -138.5194 -136.4188 -0.4305 -5.3459 -10.0669

JOB |

Energies

Energy Value Units
SCF Done: -763.374663634 Eh
Zero-point correction 0.384021 Eh
Thermal correction to Energy 0.406266 Eh
Thermal correction to Enthalpy 0.407210 Eh
Thermal correction to Gibbs Free Energy 0.329359 Eh
Sum of electronic and zero-point Energies -762.990643 Eh
Sum of electronic and thermal Energies -762.968398 Eh
Sum of electronic and thermal Enthalpies -762.967454 Eh
Sum of electronic and thermal Free Energies -763.045304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1877 -0.9683 -0.6326 4.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5512 -141.2545 -133.5474 0.5607 3.3236 -9.7023

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