GENERAL INFO

Title: 000259020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrFO4
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: -1067.78296282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5430 3.1600 -1.4216 5.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1284 -141.8603 -145.0424 -11.1923 5.7888 2.0273

JOB |

Energies

Energy Value Units
SCF Done: -1067.78289136 Eh
Zero-point correction 0.246581 Eh
Thermal correction to Energy 0.266735 Eh
Thermal correction to Enthalpy 0.267680 Eh
Thermal correction to Gibbs Free Energy 0.194427 Eh
Sum of electronic and zero-point Energies -1067.536310 Eh
Sum of electronic and thermal Energies -1067.516156 Eh
Sum of electronic and thermal Enthalpies -1067.515212 Eh
Sum of electronic and thermal Free Energies -1067.588464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9508 -4.0973 0.4924 5.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1174 -150.0224 -143.3608 9.0293 0.3962 3.4126

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