GENERAL INFO

Title: 000080689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 Br 4 O 5
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: -1273.60986989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6699 2.9339 -2.7603 6.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5858 -209.6203 -202.5843 28.1285 -14.0589 -9.3558

JOB |

Energies

Energy Value Units
SCF Done: -1273.60993543 Eh
Zero-point correction 0.280519 Eh
Thermal correction to Energy 0.309960 Eh
Thermal correction to Enthalpy 0.310904 Eh
Thermal correction to Gibbs Free Energy 0.214266 Eh
Sum of electronic and zero-point Energies -1273.329416 Eh
Sum of electronic and thermal Energies -1273.299975 Eh
Sum of electronic and thermal Enthalpies -1273.299031 Eh
Sum of electronic and thermal Free Energies -1273.395669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1230 3.1511 -0.9732 6.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1187 -200.8288 -204.0464 23.1677 0.7890 -16.7346

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