GENERAL INFO

Title: 000094944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Br 1 O 4
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: -626.172425813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 -3.8599 -2.4777 4.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7386 -89.4252 -88.6854 3.8760 3.0440 -2.4343

JOB |

Energies

Energy Value Units
SCF Done: -626.172437733 Eh
Zero-point correction 0.201637 Eh
Thermal correction to Energy 0.217849 Eh
Thermal correction to Enthalpy 0.218794 Eh
Thermal correction to Gibbs Free Energy 0.154822 Eh
Sum of electronic and zero-point Energies -625.970800 Eh
Sum of electronic and thermal Energies -625.954588 Eh
Sum of electronic and thermal Enthalpies -625.953644 Eh
Sum of electronic and thermal Free Energies -626.017616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3633 4.0105 2.4613 4.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2208 -86.0824 -88.8026 -0.6905 -3.2729 -1.8560

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