GENERAL INFO

Title: 000289464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrO2
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: -739.919855672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6273 0.9015 0.1277 3.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3328 -102.9599 -117.9368 3.5058 -0.2022 0.8608

JOB |

Energies

Energy Value Units
SCF Done: -739.919922839 Eh
Zero-point correction 0.195003 Eh
Thermal correction to Energy 0.209149 Eh
Thermal correction to Enthalpy 0.210094 Eh
Thermal correction to Gibbs Free Energy 0.152413 Eh
Sum of electronic and zero-point Energies -739.724920 Eh
Sum of electronic and thermal Energies -739.710773 Eh
Sum of electronic and thermal Enthalpies -739.709829 Eh
Sum of electronic and thermal Free Energies -739.767510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0411 2.1763 -0.0023 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7259 -100.7688 -118.0009 0.3312 -0.0046 0.0269

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