GENERAL INFO

Title: 000237295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Br4O4
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: -1122.37401665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1681 -2.9263 -3.0230 4.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4049 -189.2580 -190.4718 11.3909 -2.5485 -6.6171

JOB |

Energies

Energy Value Units
SCF Done: -1122.37408277 Eh
Zero-point correction 0.265585 Eh
Thermal correction to Energy 0.292460 Eh
Thermal correction to Enthalpy 0.293404 Eh
Thermal correction to Gibbs Free Energy 0.201691 Eh
Sum of electronic and zero-point Energies -1122.108498 Eh
Sum of electronic and thermal Energies -1122.081623 Eh
Sum of electronic and thermal Enthalpies -1122.080679 Eh
Sum of electronic and thermal Free Energies -1122.172392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 2.4889 -3.5131 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0002 -179.4028 -192.6085 7.2327 -1.0627 3.1475

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