GENERAL INFO

Title: 000272385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Br2F3NO
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: -1031.49700623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8832 0.8423 2.4079 6.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4969 -134.6350 -150.3833 5.1826 9.0024 -0.4015

JOB |

Energies

Energy Value Units
SCF Done: -1031.49703105 Eh
Zero-point correction 0.193248 Eh
Thermal correction to Energy 0.212706 Eh
Thermal correction to Enthalpy 0.213650 Eh
Thermal correction to Gibbs Free Energy 0.141668 Eh
Sum of electronic and zero-point Energies -1031.303783 Eh
Sum of electronic and thermal Energies -1031.284325 Eh
Sum of electronic and thermal Enthalpies -1031.283381 Eh
Sum of electronic and thermal Free Energies -1031.355363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8248 1.1242 -2.4348 6.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2337 -135.0911 -151.1486 -5.5955 7.9872 2.0168

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