GENERAL INFO

Title: 000228571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15F7N2O
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: -1272.31669246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0613 -2.2330 1.9806 5.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3221 -114.5060 -121.4518 0.1711 -2.4863 -0.1747

JOB |

Energies

Energy Value Units
SCF Done: -1272.31671969 Eh
Zero-point correction 0.253795 Eh
Thermal correction to Energy 0.276296 Eh
Thermal correction to Enthalpy 0.277241 Eh
Thermal correction to Gibbs Free Energy 0.198510 Eh
Sum of electronic and zero-point Energies -1272.062924 Eh
Sum of electronic and thermal Energies -1272.040423 Eh
Sum of electronic and thermal Enthalpies -1272.039479 Eh
Sum of electronic and thermal Free Energies -1272.118209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1865 -1.8515 -2.1088 5.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7451 -114.0514 -121.7435 -0.9813 -2.3314 0.5448

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