GENERAL INFO

Title: 000062093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Br 4 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: -1162.75240507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 1.6639 -0.0015 1.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6083 -185.3567 -209.1240 0.0412 3.2018 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1162.75236488 Eh
Zero-point correction 0.309869 Eh
Thermal correction to Energy 0.340728 Eh
Thermal correction to Enthalpy 0.341672 Eh
Thermal correction to Gibbs Free Energy 0.238939 Eh
Sum of electronic and zero-point Energies -1162.442495 Eh
Sum of electronic and thermal Energies -1162.411637 Eh
Sum of electronic and thermal Enthalpies -1162.410693 Eh
Sum of electronic and thermal Free Energies -1162.513426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.6638 -0.0004 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0037 -185.2770 -208.7248 0.0023 4.9223 -0.0146

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