GENERAL INFO

Title: 000192354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 Br 1 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: -943.272032393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4785 -4.7183 0.7671 5.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1873 -163.2196 -146.8387 -4.2438 3.8678 1.2358

JOB |

Energies

Energy Value Units
SCF Done: -943.272038217 Eh
Zero-point correction 0.469246 Eh
Thermal correction to Energy 0.492139 Eh
Thermal correction to Enthalpy 0.493084 Eh
Thermal correction to Gibbs Free Energy 0.420492 Eh
Sum of electronic and zero-point Energies -942.802792 Eh
Sum of electronic and thermal Energies -942.779899 Eh
Sum of electronic and thermal Enthalpies -942.778955 Eh
Sum of electronic and thermal Free Energies -942.851547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7701 3.7270 0.9409 5.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0780 -158.0641 -147.0317 -2.6714 -3.9081 -0.1479

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