GENERAL INFO

Title: 000230827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO3
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: -856.649655466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3980 -1.9904 0.4350 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2201 -131.2360 -119.1347 2.3471 0.8091 -3.0375

JOB |

Energies

Energy Value Units
SCF Done: -856.649618270 Eh
Zero-point correction 0.268709 Eh
Thermal correction to Energy 0.287887 Eh
Thermal correction to Enthalpy 0.288831 Eh
Thermal correction to Gibbs Free Energy 0.216366 Eh
Sum of electronic and zero-point Energies -856.380909 Eh
Sum of electronic and thermal Energies -856.361731 Eh
Sum of electronic and thermal Enthalpies -856.360787 Eh
Sum of electronic and thermal Free Energies -856.433252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6463 -1.5248 -0.2757 3.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6884 -128.7347 -119.2686 -5.1523 0.6016 3.4606

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