GENERAL INFO

Title: 000276852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H17BrO8
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: -1690.21190907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 0.5385 11.0618 11.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5157 -196.9741 -238.4900 -10.0136 13.1864 -23.9471

JOB |

Energies

Energy Value Units
SCF Done: -1690.21190062 Eh
Zero-point correction 0.378447 Eh
Thermal correction to Energy 0.411073 Eh
Thermal correction to Enthalpy 0.412017 Eh
Thermal correction to Gibbs Free Energy 0.310132 Eh
Sum of electronic and zero-point Energies -1689.833453 Eh
Sum of electronic and thermal Energies -1689.800828 Eh
Sum of electronic and thermal Enthalpies -1689.799883 Eh
Sum of electronic and thermal Free Energies -1689.901769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3303 -0.8094 -11.0406 11.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0129 -203.5639 -238.6253 -7.7026 -32.3667 -4.9260

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