GENERAL INFO

Title: 000288962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17BrO
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: -821.731978417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8167 3.2410 -0.0108 3.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7234 -130.5658 -136.4831 9.0178 -0.9973 -3.4778

JOB |

Energies

Energy Value Units
SCF Done: -821.731920646 Eh
Zero-point correction 0.300569 Eh
Thermal correction to Energy 0.319311 Eh
Thermal correction to Enthalpy 0.320255 Eh
Thermal correction to Gibbs Free Energy 0.251794 Eh
Sum of electronic and zero-point Energies -821.431352 Eh
Sum of electronic and thermal Energies -821.412610 Eh
Sum of electronic and thermal Enthalpies -821.411666 Eh
Sum of electronic and thermal Free Energies -821.480127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7725 -3.2386 -0.4179 3.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9528 -130.3820 -137.3060 -12.5069 -0.6308 -2.7527

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