GENERAL INFO

Title: 000229909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Br2O6
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: -867.700951265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8887 0.1544 -1.2382 2.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7800 -134.8065 -127.9255 -4.7621 8.2205 -6.0198

JOB |

Energies

Energy Value Units
SCF Done: -867.700960334 Eh
Zero-point correction 0.258651 Eh
Thermal correction to Energy 0.280045 Eh
Thermal correction to Enthalpy 0.280989 Eh
Thermal correction to Gibbs Free Energy 0.199950 Eh
Sum of electronic and zero-point Energies -867.442309 Eh
Sum of electronic and thermal Energies -867.420915 Eh
Sum of electronic and thermal Enthalpies -867.419971 Eh
Sum of electronic and thermal Free Energies -867.501010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2828 0.8065 1.6817 2.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1834 -132.3828 -123.9222 -5.5506 -13.7169 0.5116

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