GENERAL INFO

Title: 000297775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrF6N2O
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: -1451.13348923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2010 -2.0460 -1.4510 6.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8609 -161.4952 -165.2111 -9.7641 -7.0129 3.8120

JOB |

Energies

Energy Value Units
SCF Done: -1451.13346511 Eh
Zero-point correction 0.270871 Eh
Thermal correction to Energy 0.296028 Eh
Thermal correction to Enthalpy 0.296972 Eh
Thermal correction to Gibbs Free Energy 0.210139 Eh
Sum of electronic and zero-point Energies -1450.862594 Eh
Sum of electronic and thermal Energies -1450.837437 Eh
Sum of electronic and thermal Enthalpies -1450.836493 Eh
Sum of electronic and thermal Free Energies -1450.923326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4890 4.5809 -1.9002 6.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3229 -159.7161 -165.2737 11.5510 -1.8789 8.4803

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