GENERAL INFO

Title: 000008728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1
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: -209.033180578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3172 0.0003 1.6797 2.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5427 -46.4476 -45.6519 0.0003 1.5448 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -209.033154724 Eh
Zero-point correction 0.128943 Eh
Thermal correction to Energy 0.135243 Eh
Thermal correction to Enthalpy 0.136188 Eh
Thermal correction to Gibbs Free Energy 0.097312 Eh
Sum of electronic and zero-point Energies -208.904212 Eh
Sum of electronic and thermal Energies -208.897911 Eh
Sum of electronic and thermal Enthalpies -208.896967 Eh
Sum of electronic and thermal Free Energies -208.935843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 0.0003 1.0847 2.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6698 -46.4481 -45.0181 -0.0002 -1.1603 0.0002

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