GENERAL INFO

Title: 000282793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14F2N2O5
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: -1187.75196771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7057 2.0697 -3.3459 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0046 -126.0474 -135.4707 12.5952 -1.2154 11.5720

JOB |

Energies

Energy Value Units
SCF Done: -1187.75199939 Eh
Zero-point correction 0.263244 Eh
Thermal correction to Energy 0.285780 Eh
Thermal correction to Enthalpy 0.286724 Eh
Thermal correction to Gibbs Free Energy 0.206937 Eh
Sum of electronic and zero-point Energies -1187.488755 Eh
Sum of electronic and thermal Energies -1187.466220 Eh
Sum of electronic and thermal Enthalpies -1187.465276 Eh
Sum of electronic and thermal Free Energies -1187.545063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7307 -0.8016 -3.8405 4.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4864 -120.0190 -142.2707 10.7882 5.8585 -5.5566

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