GENERAL INFO

Title: 000009881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 2 N 1 O 4
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: -670.625652109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9408 1.0557 0.1514 4.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7072 -62.1092 -58.1765 6.6829 2.1580 1.3606

JOB |

Energies

Energy Value Units
SCF Done: -670.625658711 Eh
Zero-point correction 0.071503 Eh
Thermal correction to Energy 0.081978 Eh
Thermal correction to Enthalpy 0.082923 Eh
Thermal correction to Gibbs Free Energy 0.033900 Eh
Sum of electronic and zero-point Energies -670.554156 Eh
Sum of electronic and thermal Energies -670.543680 Eh
Sum of electronic and thermal Enthalpies -670.542736 Eh
Sum of electronic and thermal Free Energies -670.591759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7908 -1.1257 1.0141 4.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3225 -59.3920 -59.6565 -7.6124 3.2823 1.1912

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