GENERAL INFO

Title: 000262367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2O3
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: -790.926808274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0070 -3.0571 -1.0826 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6950 -110.8556 -129.1696 1.4220 -1.2084 -6.0245

JOB |

Energies

Energy Value Units
SCF Done: -790.926789711 Eh
Zero-point correction 0.202279 Eh
Thermal correction to Energy 0.220181 Eh
Thermal correction to Enthalpy 0.221125 Eh
Thermal correction to Gibbs Free Energy 0.151774 Eh
Sum of electronic and zero-point Energies -790.724510 Eh
Sum of electronic and thermal Energies -790.706609 Eh
Sum of electronic and thermal Enthalpies -790.705665 Eh
Sum of electronic and thermal Free Energies -790.775016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0033 3.4564 -1.2615 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6817 -112.7165 -129.4303 -6.9046 -3.1743 2.0512

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