GENERAL INFO

Title: 000293127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO3
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: -817.394324060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5263 -1.4814 0.3253 1.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6384 -118.0232 -122.6158 -7.7040 -5.5077 -1.8650

JOB |

Energies

Energy Value Units
SCF Done: -817.394239400 Eh
Zero-point correction 0.238835 Eh
Thermal correction to Energy 0.257453 Eh
Thermal correction to Enthalpy 0.258397 Eh
Thermal correction to Gibbs Free Energy 0.189786 Eh
Sum of electronic and zero-point Energies -817.155404 Eh
Sum of electronic and thermal Energies -817.136786 Eh
Sum of electronic and thermal Enthalpies -817.135842 Eh
Sum of electronic and thermal Free Energies -817.204453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5298 1.5126 -0.0943 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0560 -116.9826 -124.5867 -5.5910 4.9768 1.7389

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