GENERAL INFO

Title: 000229151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141801
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: -852.082579445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 0.3392 0.2039 0.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8220 -119.0882 -121.0836 4.7728 -2.9226 -1.0252

JOB |

Energies

Energy Value Units
SCF Done: -852.082570061 Eh
Zero-point correction 0.195096 Eh
Thermal correction to Energy 0.211261 Eh
Thermal correction to Enthalpy 0.212206 Eh
Thermal correction to Gibbs Free Energy 0.148311 Eh
Sum of electronic and zero-point Energies -851.887474 Eh
Sum of electronic and thermal Energies -851.871309 Eh
Sum of electronic and thermal Enthalpies -851.870364 Eh
Sum of electronic and thermal Free Energies -851.934259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 0.2857 0.2805 0.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1043 -118.6562 -121.3875 6.2917 -1.6677 -0.5942

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