GENERAL INFO

Title: 000265489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8F4N2O
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: -778.643179845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0928 0.8968 2.2204 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8478 -75.2819 -65.7242 0.2486 -6.8370 3.8608

JOB |

Energies

Energy Value Units
SCF Done: -778.643148140 Eh
Zero-point correction 0.142312 Eh
Thermal correction to Energy 0.155157 Eh
Thermal correction to Enthalpy 0.156102 Eh
Thermal correction to Gibbs Free Energy 0.100327 Eh
Sum of electronic and zero-point Energies -778.500836 Eh
Sum of electronic and thermal Energies -778.487991 Eh
Sum of electronic and thermal Enthalpies -778.487047 Eh
Sum of electronic and thermal Free Energies -778.542821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0670 0.4152 -2.3815 3.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5752 -76.4282 -65.0509 -1.7667 -6.7689 -1.4451

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