GENERAL INFO

Title: 000250974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3F7N2O
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: -1036.77768884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6800 1.8597 2.0243 3.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2510 -80.4579 -73.0142 4.8511 1.1100 -1.9876

JOB |

Energies

Energy Value Units
SCF Done: -1036.77770181 Eh
Zero-point correction 0.086007 Eh
Thermal correction to Energy 0.100246 Eh
Thermal correction to Enthalpy 0.101190 Eh
Thermal correction to Gibbs Free Energy 0.044131 Eh
Sum of electronic and zero-point Energies -1036.691695 Eh
Sum of electronic and thermal Energies -1036.677456 Eh
Sum of electronic and thermal Enthalpies -1036.676512 Eh
Sum of electronic and thermal Free Energies -1036.733571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6950 -2.0914 1.7610 3.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9496 -81.0677 -72.6144 4.8591 -0.3973 0.7846

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