GENERAL INFO

Title: 000131876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Br 1 O 2
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: -742.258249412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9317 0.3052 -0.9408 1.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3313 -107.7021 -113.2189 6.6348 -1.0368 1.5336

JOB |

Energies

Energy Value Units
SCF Done: -742.258307600 Eh
Zero-point correction 0.238641 Eh
Thermal correction to Energy 0.254051 Eh
Thermal correction to Enthalpy 0.254995 Eh
Thermal correction to Gibbs Free Energy 0.193756 Eh
Sum of electronic and zero-point Energies -742.019666 Eh
Sum of electronic and thermal Energies -742.004256 Eh
Sum of electronic and thermal Enthalpies -742.003312 Eh
Sum of electronic and thermal Free Energies -742.064552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8769 0.4182 0.9495 1.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8413 -105.7389 -113.1930 -6.0646 -0.3981 -1.0694

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