GENERAL INFO

Title: 000139411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 1 N 2 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: -587.423945260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0330 -1.2558 -3.7680 3.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2958 -54.1274 -47.7775 1.8960 0.5076 2.4553

JOB |

Energies

Energy Value Units
SCF Done: -587.423942757 Eh
Zero-point correction 0.067338 Eh
Thermal correction to Energy 0.076437 Eh
Thermal correction to Enthalpy 0.077381 Eh
Thermal correction to Gibbs Free Energy 0.032218 Eh
Sum of electronic and zero-point Energies -587.356605 Eh
Sum of electronic and thermal Energies -587.347506 Eh
Sum of electronic and thermal Enthalpies -587.346561 Eh
Sum of electronic and thermal Free Energies -587.391724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2946 3.9182 -0.5816 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6632 -47.4698 -54.4343 -0.0570 1.4206 -1.4754

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