GENERAL INFO

Title: 000266473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClF3N2O
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: -1482.56761914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3976 -3.4531 -0.0076 4.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9031 -112.0011 -134.0643 9.8503 0.0089 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -1482.56761154 Eh
Zero-point correction 0.214725 Eh
Thermal correction to Energy 0.232564 Eh
Thermal correction to Enthalpy 0.233509 Eh
Thermal correction to Gibbs Free Energy 0.165600 Eh
Sum of electronic and zero-point Energies -1482.352887 Eh
Sum of electronic and thermal Energies -1482.335047 Eh
Sum of electronic and thermal Enthalpies -1482.334103 Eh
Sum of electronic and thermal Free Energies -1482.402012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5125 -3.3365 -0.0087 4.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2505 -111.9550 -134.0633 9.0283 0.0140 0.0229

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