GENERAL INFO

Title: 000267855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8BrF3N2O2
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: -1147.86967639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1326 4.3047 -3.5667 6.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1604 -143.8252 -141.0720 2.0158 7.7795 -4.0022

JOB |

Energies

Energy Value Units
SCF Done: -1147.86964207 Eh
Zero-point correction 0.199319 Eh
Thermal correction to Energy 0.219500 Eh
Thermal correction to Enthalpy 0.220445 Eh
Thermal correction to Gibbs Free Energy 0.147733 Eh
Sum of electronic and zero-point Energies -1147.670323 Eh
Sum of electronic and thermal Energies -1147.650142 Eh
Sum of electronic and thermal Enthalpies -1147.649197 Eh
Sum of electronic and thermal Free Energies -1147.721909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 4.6252 3.4129 6.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7326 -146.7393 -141.5131 -3.9230 6.4255 2.3053

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