GENERAL INFO

Title: 000210948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Br
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: -209.008852754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2042 2.0245 -0.4188 2.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4994 -47.5596 -48.4802 -0.7479 -1.1364 -0.5462

JOB |

Energies

Energy Value Units
SCF Done: -209.008823247 Eh
Zero-point correction 0.124351 Eh
Thermal correction to Energy 0.131753 Eh
Thermal correction to Enthalpy 0.132697 Eh
Thermal correction to Gibbs Free Energy 0.091518 Eh
Sum of electronic and zero-point Energies -208.884472 Eh
Sum of electronic and thermal Energies -208.877071 Eh
Sum of electronic and thermal Enthalpies -208.876126 Eh
Sum of electronic and thermal Free Energies -208.917305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5317 2.0054 -0.1134 2.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5420 -44.6124 -48.6531 -0.4673 -1.2293 -0.3885

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