GENERAL INFO

Title: 000223468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO2
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: -664.954609876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2848 0.7438 1.0055 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1765 -85.4619 -107.0367 20.2380 -0.2566 -1.0624

JOB |

Energies

Energy Value Units
SCF Done: -664.954617415 Eh
Zero-point correction 0.202906 Eh
Thermal correction to Energy 0.217431 Eh
Thermal correction to Enthalpy 0.218375 Eh
Thermal correction to Gibbs Free Energy 0.158853 Eh
Sum of electronic and zero-point Energies -664.751711 Eh
Sum of electronic and thermal Energies -664.737187 Eh
Sum of electronic and thermal Enthalpies -664.736242 Eh
Sum of electronic and thermal Free Energies -664.795764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2551 -0.7609 1.0588 2.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6108 -81.6529 -105.5038 14.7209 -6.9848 -6.3872

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