GENERAL INFO

Title: 000292596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO2
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: -780.284982196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0829 -4.3007 -1.0545 4.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4618 -115.5315 -125.7533 2.0686 -11.4962 0.5019

JOB |

Energies

Energy Value Units
SCF Done: -780.285003166 Eh
Zero-point correction 0.241154 Eh
Thermal correction to Energy 0.259018 Eh
Thermal correction to Enthalpy 0.259962 Eh
Thermal correction to Gibbs Free Energy 0.190717 Eh
Sum of electronic and zero-point Energies -780.043849 Eh
Sum of electronic and thermal Energies -780.025985 Eh
Sum of electronic and thermal Enthalpies -780.025041 Eh
Sum of electronic and thermal Free Energies -780.094286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4093 4.1601 1.4622 4.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2862 -114.3945 -125.6469 -6.2610 9.6961 2.4347

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