GENERAL INFO

Title: 000116145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Br 2 O 6
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: -1169.78874785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0017 -0.7868 0.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6801 -163.8787 -173.3511 9.2790 0.0391 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1169.78880395 Eh
Zero-point correction 0.255404 Eh
Thermal correction to Energy 0.281041 Eh
Thermal correction to Enthalpy 0.281986 Eh
Thermal correction to Gibbs Free Energy 0.196066 Eh
Sum of electronic and zero-point Energies -1169.533400 Eh
Sum of electronic and thermal Energies -1169.507763 Eh
Sum of electronic and thermal Enthalpies -1169.506818 Eh
Sum of electronic and thermal Free Energies -1169.592738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0002 -0.7871 0.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0400 -129.5148 -174.4167 6.7846 0.0042 -0.0028

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