GENERAL INFO

Title: 000299016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrO2
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: -895.701663193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2339 -0.8477 0.0174 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3214 -134.8392 -126.6037 -0.1358 -6.7979 2.9296

JOB |

Energies

Energy Value Units
SCF Done: -895.701664744 Eh
Zero-point correction 0.283234 Eh
Thermal correction to Energy 0.302569 Eh
Thermal correction to Enthalpy 0.303513 Eh
Thermal correction to Gibbs Free Energy 0.232467 Eh
Sum of electronic and zero-point Energies -895.418431 Eh
Sum of electronic and thermal Energies -895.399096 Eh
Sum of electronic and thermal Enthalpies -895.398152 Eh
Sum of electronic and thermal Free Energies -895.469198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0907 1.2748 0.0525 3.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2308 -135.2333 -126.6242 -1.3389 6.3195 -3.0987

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