GENERAL INFO

Title: 000184115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Br 2 O 3
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: -604.253306212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 1.3188 -2.8824 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2605 -96.8148 -105.9328 2.2166 4.3022 6.7948

JOB |

Energies

Energy Value Units
SCF Done: -604.253314214 Eh
Zero-point correction 0.238799 Eh
Thermal correction to Energy 0.256211 Eh
Thermal correction to Enthalpy 0.257156 Eh
Thermal correction to Gibbs Free Energy 0.188934 Eh
Sum of electronic and zero-point Energies -604.014515 Eh
Sum of electronic and thermal Energies -603.997103 Eh
Sum of electronic and thermal Enthalpies -603.996159 Eh
Sum of electronic and thermal Free Energies -604.064381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9687 -1.0895 -2.9560 3.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2188 -96.3665 -106.8405 -1.7801 -6.7578 -7.4504

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