GENERAL INFO

Title: 000089352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Br 4 O 7
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: -1159.84587186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9940 2.4608 -4.4289 5.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2656 -169.1261 -193.7065 0.7536 -3.2599 -6.1728

JOB |

Energies

Energy Value Units
SCF Done: -1159.84586837 Eh
Zero-point correction 0.289305 Eh
Thermal correction to Energy 0.320008 Eh
Thermal correction to Enthalpy 0.320952 Eh
Thermal correction to Gibbs Free Energy 0.218855 Eh
Sum of electronic and zero-point Energies -1159.556563 Eh
Sum of electronic and thermal Energies -1159.525860 Eh
Sum of electronic and thermal Enthalpies -1159.524916 Eh
Sum of electronic and thermal Free Energies -1159.627013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5118 0.6998 -4.6703 5.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4859 -171.0788 -193.2472 -7.6673 3.0781 -13.8002

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