GENERAL INFO

Title: 000020210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -398.589006866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2290 -2.6443 0.0104 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0641 -69.3200 -62.9926 1.6558 -0.0380 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -398.589015906 Eh
Zero-point correction 0.162776 Eh
Thermal correction to Energy 0.173907 Eh
Thermal correction to Enthalpy 0.174851 Eh
Thermal correction to Gibbs Free Energy 0.122452 Eh
Sum of electronic and zero-point Energies -398.426240 Eh
Sum of electronic and thermal Energies -398.415109 Eh
Sum of electronic and thermal Enthalpies -398.414165 Eh
Sum of electronic and thermal Free Energies -398.466564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3642 -2.5242 0.0052 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3878 -68.8565 -62.9930 -2.5477 -0.0465 -0.0512

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