GENERAL INFO

Title: 000280997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4FNO4
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: -723.730376093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2590 -0.9481 0.0000 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7351 -62.8531 -71.8321 -13.0822 -0.0029 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -723.730377433 Eh
Zero-point correction 0.105141 Eh
Thermal correction to Energy 0.116029 Eh
Thermal correction to Enthalpy 0.116973 Eh
Thermal correction to Gibbs Free Energy 0.066950 Eh
Sum of electronic and zero-point Energies -723.625236 Eh
Sum of electronic and thermal Energies -723.614348 Eh
Sum of electronic and thermal Enthalpies -723.613404 Eh
Sum of electronic and thermal Free Energies -723.663428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2452 0.9662 0.0000 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4241 -63.1754 -71.8321 -13.5545 0.0028 0.0002

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