GENERAL INFO

Title: 000258930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F3N2OP
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: -1325.67267555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0365 0.9394 2.6060 6.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1608 -118.8457 -124.4910 -13.2611 -8.2361 -12.3737

JOB |

Energies

Energy Value Units
SCF Done: -1325.67268589 Eh
Zero-point correction 0.208621 Eh
Thermal correction to Energy 0.226004 Eh
Thermal correction to Enthalpy 0.226948 Eh
Thermal correction to Gibbs Free Energy 0.161244 Eh
Sum of electronic and zero-point Energies -1325.464065 Eh
Sum of electronic and thermal Energies -1325.446682 Eh
Sum of electronic and thermal Enthalpies -1325.445738 Eh
Sum of electronic and thermal Free Energies -1325.511442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7914 2.4461 2.1438 6.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3947 -130.6032 -111.4840 -16.5236 1.5159 -6.0588

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