GENERAL INFO

Title: 000252082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrO5
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: -1083.00247983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9919 4.0155 -0.7954 4.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1527 -128.4432 -151.5813 -4.7812 0.9123 -4.1020

JOB |

Energies

Energy Value Units
SCF Done: -1083.00249874 Eh
Zero-point correction 0.286900 Eh
Thermal correction to Energy 0.308221 Eh
Thermal correction to Enthalpy 0.309165 Eh
Thermal correction to Gibbs Free Energy 0.235410 Eh
Sum of electronic and zero-point Energies -1082.715598 Eh
Sum of electronic and thermal Energies -1082.694277 Eh
Sum of electronic and thermal Enthalpies -1082.693333 Eh
Sum of electronic and thermal Free Energies -1082.767089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8070 -4.1781 0.0092 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6740 -130.3337 -152.2741 -5.0860 0.0425 -0.0887

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