GENERAL INFO

Title: 000292992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21BrO9
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: -1691.63013453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4486 -4.1618 -1.1611 4.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2934 -220.7837 -175.7261 42.8799 -30.4636 -53.6204

JOB |

Energies

Energy Value Units
SCF Done: -1691.63015934 Eh
Zero-point correction 0.415239 Eh
Thermal correction to Energy 0.447714 Eh
Thermal correction to Enthalpy 0.448658 Eh
Thermal correction to Gibbs Free Energy 0.347728 Eh
Sum of electronic and zero-point Energies -1691.214921 Eh
Sum of electronic and thermal Energies -1691.182446 Eh
Sum of electronic and thermal Enthalpies -1691.181502 Eh
Sum of electronic and thermal Free Energies -1691.282431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5251 0.1435 -2.8845 4.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4399 -212.0784 -225.2296 -39.1617 -48.2246 -9.7639

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