GENERAL INFO

Title: 000221277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2O4
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: -638.965714023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 2.1122 -0.0010 2.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6622 -112.1348 -106.4048 0.0350 6.9858 0.0379

JOB |

Energies

Energy Value Units
SCF Done: -638.965638217 Eh
Zero-point correction 0.192466 Eh
Thermal correction to Energy 0.210031 Eh
Thermal correction to Enthalpy 0.210975 Eh
Thermal correction to Gibbs Free Energy 0.140937 Eh
Sum of electronic and zero-point Energies -638.773172 Eh
Sum of electronic and thermal Energies -638.755607 Eh
Sum of electronic and thermal Enthalpies -638.754663 Eh
Sum of electronic and thermal Free Energies -638.824702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0011 -2.1121 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4250 -101.6446 -114.0534 11.9975 0.0406 0.0586

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