GENERAL INFO

Title: 000277415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F15N2O3
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: -2214.69935422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5076 -3.1139 4.2333 5.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6479 -173.6127 -167.4955 -14.6019 39.0075 1.3255

JOB |

Energies

Energy Value Units
SCF Done: -2214.69928087 Eh
Zero-point correction 0.172540 Eh
Thermal correction to Energy 0.203059 Eh
Thermal correction to Enthalpy 0.204003 Eh
Thermal correction to Gibbs Free Energy 0.107594 Eh
Sum of electronic and zero-point Energies -2214.526741 Eh
Sum of electronic and thermal Energies -2214.496222 Eh
Sum of electronic and thermal Enthalpies -2214.495278 Eh
Sum of electronic and thermal Free Energies -2214.591687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4378 -5.1844 -0.9702 5.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0190 -168.8332 -171.4570 -42.1319 3.5538 -2.1686

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