GENERAL INFO

Title: 000126297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Br 4 O 8
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: -1345.66292769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.1190 0.0013 0.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5429 -194.9970 -200.8949 0.0085 -0.4058 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1345.66293237 Eh
Zero-point correction 0.244878 Eh
Thermal correction to Energy 0.275178 Eh
Thermal correction to Enthalpy 0.276123 Eh
Thermal correction to Gibbs Free Energy 0.174000 Eh
Sum of electronic and zero-point Energies -1345.418054 Eh
Sum of electronic and thermal Energies -1345.387754 Eh
Sum of electronic and thermal Enthalpies -1345.386810 Eh
Sum of electronic and thermal Free Energies -1345.488932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.1190 0.0014 0.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5530 -194.9784 -200.8861 0.0080 -0.3871 -0.0063

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