GENERAL INFO

Title: 000297210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO8
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: -1002.85854965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2411 0.6716 3.5266 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0478 -106.0748 -128.7102 8.5779 -0.6926 -5.9174

JOB |

Energies

Energy Value Units
SCF Done: -1002.85843228 Eh
Zero-point correction 0.225125 Eh
Thermal correction to Energy 0.248307 Eh
Thermal correction to Enthalpy 0.249251 Eh
Thermal correction to Gibbs Free Energy 0.168900 Eh
Sum of electronic and zero-point Energies -1002.633307 Eh
Sum of electronic and thermal Energies -1002.610126 Eh
Sum of electronic and thermal Enthalpies -1002.609182 Eh
Sum of electronic and thermal Free Energies -1002.689532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2266 1.8320 -3.0940 3.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9511 -95.2945 -124.8434 -2.0338 0.2828 8.6917

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