GENERAL INFO

Title: 000074125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 5 N 1 O 1
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: -894.954151684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 0.0023 0.0127 0.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8949 -83.7069 -71.6331 0.0123 0.6512 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -894.954150015 Eh
Zero-point correction 0.059860 Eh
Thermal correction to Energy 0.071223 Eh
Thermal correction to Enthalpy 0.072167 Eh
Thermal correction to Gibbs Free Energy 0.022057 Eh
Sum of electronic and zero-point Energies -894.894290 Eh
Sum of electronic and thermal Energies -894.882927 Eh
Sum of electronic and thermal Enthalpies -894.881983 Eh
Sum of electronic and thermal Free Energies -894.932093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3620 0.0021 0.0012 0.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9661 -83.7069 -71.6122 0.0085 0.0082 0.0000

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