GENERAL INFO

Title: 000259917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl2F3NO
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: -1924.71218439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8142 1.8558 -0.0013 3.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4639 -133.4291 -141.9581 3.7753 -0.0062 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1924.71220327 Eh
Zero-point correction 0.194936 Eh
Thermal correction to Energy 0.213671 Eh
Thermal correction to Enthalpy 0.214615 Eh
Thermal correction to Gibbs Free Energy 0.145525 Eh
Sum of electronic and zero-point Energies -1924.517267 Eh
Sum of electronic and thermal Energies -1924.498532 Eh
Sum of electronic and thermal Enthalpies -1924.497588 Eh
Sum of electronic and thermal Free Energies -1924.566678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7192 1.9920 -0.0020 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3237 -134.2982 -141.9585 5.8273 -0.0086 0.0012

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