GENERAL INFO

Title: 000117608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Br 2 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: -1169.57893677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5173 -1.2203 -5.5370 5.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9754 -148.2511 -184.0572 -10.1196 1.2702 -13.5827

JOB |

Energies

Energy Value Units
SCF Done: -1169.57895435 Eh
Zero-point correction 0.246282 Eh
Thermal correction to Energy 0.268621 Eh
Thermal correction to Enthalpy 0.269565 Eh
Thermal correction to Gibbs Free Energy 0.192714 Eh
Sum of electronic and zero-point Energies -1169.332673 Eh
Sum of electronic and thermal Energies -1169.310334 Eh
Sum of electronic and thermal Enthalpies -1169.309389 Eh
Sum of electronic and thermal Free Energies -1169.386241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4462 -1.0711 -5.5868 5.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9920 -147.5718 -185.7921 -10.0417 0.9843 -12.8206

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