GENERAL INFO

Title: 000108438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Br 1 O 1
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: -859.786265855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 0.2960 1.0797 1.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0834 -133.4708 -135.1166 -1.9749 4.2076 5.4783

JOB |

Energies

Energy Value Units
SCF Done: -859.786238980 Eh
Zero-point correction 0.307140 Eh
Thermal correction to Energy 0.326587 Eh
Thermal correction to Enthalpy 0.327531 Eh
Thermal correction to Gibbs Free Energy 0.254944 Eh
Sum of electronic and zero-point Energies -859.479099 Eh
Sum of electronic and thermal Energies -859.459652 Eh
Sum of electronic and thermal Enthalpies -859.458708 Eh
Sum of electronic and thermal Free Energies -859.531295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6446 -1.0496 0.4090 1.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6364 -136.2581 -132.2798 -5.4062 -0.9238 -5.1115

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