GENERAL INFO

Title: 000107209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Br 2 O 4
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: -945.817135619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2459 0.5072 -1.7092 2.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2034 -141.3011 -152.9913 -31.2360 7.1797 -13.6878

JOB |

Energies

Energy Value Units
SCF Done: -945.817120352 Eh
Zero-point correction 0.282837 Eh
Thermal correction to Energy 0.306130 Eh
Thermal correction to Enthalpy 0.307074 Eh
Thermal correction to Gibbs Free Energy 0.225510 Eh
Sum of electronic and zero-point Energies -945.534283 Eh
Sum of electronic and thermal Energies -945.510990 Eh
Sum of electronic and thermal Enthalpies -945.510046 Eh
Sum of electronic and thermal Free Energies -945.591611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1425 0.1342 -1.9008 2.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2696 -126.3460 -153.7196 -17.5659 -7.8750 12.8066

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