GENERAL INFO

Title: 000036120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 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: -323.431381646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4966 0.0173 1.6825 1.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6870 -57.4725 -54.9440 0.0243 6.1451 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -323.431505092 Eh
Zero-point correction 0.161349 Eh
Thermal correction to Energy 0.169648 Eh
Thermal correction to Enthalpy 0.170593 Eh
Thermal correction to Gibbs Free Energy 0.127519 Eh
Sum of electronic and zero-point Energies -323.270157 Eh
Sum of electronic and thermal Energies -323.261857 Eh
Sum of electronic and thermal Enthalpies -323.260913 Eh
Sum of electronic and thermal Free Energies -323.303986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0332 -0.0102 1.7538 1.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6327 -57.4701 -52.2452 -0.0361 0.5867 0.0358

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