GENERAL INFO

Title: 000014369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -739.877460165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5934 0.1664 -0.5644 5.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5426 -118.0934 -111.9413 -1.9586 -7.9350 6.2537

JOB |

Energies

Energy Value Units
SCF Done: -739.877447697 Eh
Zero-point correction 0.192987 Eh
Thermal correction to Energy 0.207603 Eh
Thermal correction to Enthalpy 0.208547 Eh
Thermal correction to Gibbs Free Energy 0.147998 Eh
Sum of electronic and zero-point Energies -739.684461 Eh
Sum of electronic and thermal Energies -739.669844 Eh
Sum of electronic and thermal Enthalpies -739.668900 Eh
Sum of electronic and thermal Free Energies -739.729450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5185 0.1341 -1.0753 5.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6807 -118.0482 -110.7462 -1.1389 -9.1014 6.4513

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