GENERAL INFO

Title: 000282436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17BrO
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: -859.796849800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9653 -0.2944 0.1423 3.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5031 -138.4236 -131.3706 -12.5853 -5.0809 0.4131

JOB |

Energies

Energy Value Units
SCF Done: -859.796834400 Eh
Zero-point correction 0.306528 Eh
Thermal correction to Energy 0.326165 Eh
Thermal correction to Enthalpy 0.327109 Eh
Thermal correction to Gibbs Free Energy 0.256412 Eh
Sum of electronic and zero-point Energies -859.490306 Eh
Sum of electronic and thermal Energies -859.470670 Eh
Sum of electronic and thermal Enthalpies -859.469725 Eh
Sum of electronic and thermal Free Energies -859.540423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8282 -1.0368 -0.3244 3.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1610 -132.4383 -132.2111 14.2207 -0.4621 -2.1736

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