GENERAL INFO

Title: 000258392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8FNO3
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: -574.969329844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3474 0.3445 -2.8900 2.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1745 -58.7298 -59.6430 4.7668 1.3537 -6.4992

JOB |

Energies

Energy Value Units
SCF Done: -574.969306565 Eh
Zero-point correction 0.133878 Eh
Thermal correction to Energy 0.144907 Eh
Thermal correction to Enthalpy 0.145851 Eh
Thermal correction to Gibbs Free Energy 0.096797 Eh
Sum of electronic and zero-point Energies -574.835429 Eh
Sum of electronic and thermal Energies -574.824399 Eh
Sum of electronic and thermal Enthalpies -574.823455 Eh
Sum of electronic and thermal Free Energies -574.872509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6273 1.4963 2.4413 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8995 -54.4731 -65.1590 -2.5664 0.5010 5.0009

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