GENERAL INFO

Title: 000189179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 2 N 1 O 2
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: -521.650061421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 -0.8529 2.5078 3.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9291 -43.5804 -46.9139 -3.9337 -0.5344 -3.9006

JOB |

Energies

Energy Value Units
SCF Done: -521.650067279 Eh
Zero-point correction 0.089072 Eh
Thermal correction to Energy 0.097666 Eh
Thermal correction to Enthalpy 0.098610 Eh
Thermal correction to Gibbs Free Energy 0.054740 Eh
Sum of electronic and zero-point Energies -521.560995 Eh
Sum of electronic and thermal Energies -521.552402 Eh
Sum of electronic and thermal Enthalpies -521.551457 Eh
Sum of electronic and thermal Free Energies -521.595328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4425 0.7978 -2.5960 3.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0484 -43.5728 -46.6925 4.0741 0.6674 -3.8466

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