GENERAL INFO

Title: 000078491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53062
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: -398.581744204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4001 -2.7614 -0.0123 3.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9034 -67.5478 -62.4980 4.6705 0.0871 -0.0453

JOB |

Energies

Energy Value Units
SCF Done: -398.581751115 Eh
Zero-point correction 0.161965 Eh
Thermal correction to Energy 0.172757 Eh
Thermal correction to Enthalpy 0.173701 Eh
Thermal correction to Gibbs Free Energy 0.122140 Eh
Sum of electronic and zero-point Energies -398.419786 Eh
Sum of electronic and thermal Energies -398.408994 Eh
Sum of electronic and thermal Enthalpies -398.408050 Eh
Sum of electronic and thermal Free Energies -398.459612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5205 -2.6969 0.0018 3.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1195 -67.7928 -62.4975 -9.0638 0.0019 0.0063

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