GENERAL INFO

Title: 000271228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7Br3F3NO
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: -1044.27518507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5356 1.5015 2.6670 4.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9122 -147.7398 -164.8721 2.0783 8.0463 -0.8363

JOB |

Energies

Energy Value Units
SCF Done: -1044.27519484 Eh
Zero-point correction 0.182976 Eh
Thermal correction to Energy 0.204050 Eh
Thermal correction to Enthalpy 0.204994 Eh
Thermal correction to Gibbs Free Energy 0.128176 Eh
Sum of electronic and zero-point Energies -1044.092219 Eh
Sum of electronic and thermal Energies -1044.071145 Eh
Sum of electronic and thermal Enthalpies -1044.070201 Eh
Sum of electronic and thermal Free Energies -1044.147019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 1.8986 -2.6773 4.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0442 -148.2805 -165.6817 -5.0111 9.3868 2.7444

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