GENERAL INFO

Title: 000277379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrO
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: -820.526158411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3641 1.4384 0.2135 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7934 -120.4276 -128.1212 1.1554 -6.0703 -0.0279

JOB |

Energies

Energy Value Units
SCF Done: -820.526175706 Eh
Zero-point correction 0.278425 Eh
Thermal correction to Energy 0.296419 Eh
Thermal correction to Enthalpy 0.297363 Eh
Thermal correction to Gibbs Free Energy 0.229921 Eh
Sum of electronic and zero-point Energies -820.247750 Eh
Sum of electronic and thermal Energies -820.229757 Eh
Sum of electronic and thermal Enthalpies -820.228813 Eh
Sum of electronic and thermal Free Energies -820.296254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2513 1.5379 -0.5198 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6802 -120.6430 -125.9541 0.5429 -4.2246 1.0150

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