GENERAL INFO

Title: 000274104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Br4O5
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: -1196.29397194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8824 -1.3285 -0.6442 3.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5912 -207.8257 -197.7341 -3.0990 -10.1707 4.2904

JOB |

Energies

Energy Value Units
SCF Done: -1196.29403919 Eh
Zero-point correction 0.246625 Eh
Thermal correction to Energy 0.273556 Eh
Thermal correction to Enthalpy 0.274501 Eh
Thermal correction to Gibbs Free Energy 0.186030 Eh
Sum of electronic and zero-point Energies -1196.047414 Eh
Sum of electronic and thermal Energies -1196.020483 Eh
Sum of electronic and thermal Enthalpies -1196.019539 Eh
Sum of electronic and thermal Free Energies -1196.108009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9755 1.1730 -0.5057 3.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3108 -197.7539 -207.9183 10.8285 4.9619 3.8732

Report data Creative Commons License
This HTML file Creative Commons License