GENERAL INFO

Title: 000180873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 Br 1 O 5
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: -1168.69239804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9030 0.0471 -0.7520 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6802 -160.2354 -164.0323 11.6081 -4.6043 2.3192

JOB |

Energies

Energy Value Units
SCF Done: -1168.69240472 Eh
Zero-point correction 0.475076 Eh
Thermal correction to Energy 0.505468 Eh
Thermal correction to Enthalpy 0.506412 Eh
Thermal correction to Gibbs Free Energy 0.407831 Eh
Sum of electronic and zero-point Energies -1168.217328 Eh
Sum of electronic and thermal Energies -1168.186937 Eh
Sum of electronic and thermal Enthalpies -1168.185993 Eh
Sum of electronic and thermal Free Energies -1168.284574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8565 -0.1021 0.9539 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6449 -159.5720 -162.6709 -11.2420 -1.9839 -3.6075

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