GENERAL INFO

Title: 000241676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrO4
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: -852.131873936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6619 -0.6857 0.1008 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5483 -111.9627 -122.0226 7.0504 1.1180 0.1307

JOB |

Energies

Energy Value Units
SCF Done: -852.131911594 Eh
Zero-point correction 0.194827 Eh
Thermal correction to Energy 0.211332 Eh
Thermal correction to Enthalpy 0.212277 Eh
Thermal correction to Gibbs Free Energy 0.147350 Eh
Sum of electronic and zero-point Energies -851.937085 Eh
Sum of electronic and thermal Energies -851.920579 Eh
Sum of electronic and thermal Enthalpies -851.919635 Eh
Sum of electronic and thermal Free Energies -851.984562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7747 0.3052 -0.0139 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7673 -107.8716 -122.0681 -9.5086 -0.0318 -0.0537

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