GENERAL INFO

Title: 000169759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102694
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: -398.555684026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -1.9288 -0.1465 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7916 -63.5010 -62.5123 -9.6124 0.7168 1.2503

JOB |

Energies

Energy Value Units
SCF Done: -398.555671588 Eh
Zero-point correction 0.162159 Eh
Thermal correction to Energy 0.172612 Eh
Thermal correction to Enthalpy 0.173556 Eh
Thermal correction to Gibbs Free Energy 0.124125 Eh
Sum of electronic and zero-point Energies -398.393512 Eh
Sum of electronic and thermal Energies -398.383060 Eh
Sum of electronic and thermal Enthalpies -398.382116 Eh
Sum of electronic and thermal Free Energies -398.431547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1354 1.7837 0.0253 2.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1774 -60.2238 -62.7212 6.2624 -1.6501 1.3620

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