GENERAL INFO

Title: 000027283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Br 1 O 5
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: -625.170290870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2864 -1.4412 1.2251 3.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6978 -85.7026 -79.2127 6.0513 1.3479 0.8816

JOB |

Energies

Energy Value Units
SCF Done: -625.170309032 Eh
Zero-point correction 0.196190 Eh
Thermal correction to Energy 0.211286 Eh
Thermal correction to Enthalpy 0.212230 Eh
Thermal correction to Gibbs Free Energy 0.152339 Eh
Sum of electronic and zero-point Energies -624.974119 Eh
Sum of electronic and thermal Energies -624.959023 Eh
Sum of electronic and thermal Enthalpies -624.958079 Eh
Sum of electronic and thermal Free Energies -625.017970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3491 0.9273 -1.5179 3.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9588 -78.8661 -85.9544 -1.0400 -7.2980 0.6466

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