GENERAL INFO

Title: 000100969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81120
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: -398.581894709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1453 -2.3686 1.7424 3.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4135 -67.1643 -69.0674 6.1428 -2.5320 -1.4180

JOB |

Energies

Energy Value Units
SCF Done: -398.581905904 Eh
Zero-point correction 0.161894 Eh
Thermal correction to Energy 0.173313 Eh
Thermal correction to Enthalpy 0.174257 Eh
Thermal correction to Gibbs Free Energy 0.121810 Eh
Sum of electronic and zero-point Energies -398.420012 Eh
Sum of electronic and thermal Energies -398.408593 Eh
Sum of electronic and thermal Enthalpies -398.407649 Eh
Sum of electronic and thermal Free Energies -398.460096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0897 1.7632 -1.5766 3.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0651 -58.4008 -69.4719 -6.5979 -0.0219 -2.3990

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