GENERAL INFO

Title: 000284709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10FNO6
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: -877.576771873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1484 -3.7336 -2.0766 4.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7965 -90.2102 -94.9651 0.7346 -3.1259 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -877.576795068 Eh
Zero-point correction 0.176561 Eh
Thermal correction to Energy 0.193380 Eh
Thermal correction to Enthalpy 0.194324 Eh
Thermal correction to Gibbs Free Energy 0.129988 Eh
Sum of electronic and zero-point Energies -877.400234 Eh
Sum of electronic and thermal Energies -877.383416 Eh
Sum of electronic and thermal Enthalpies -877.382471 Eh
Sum of electronic and thermal Free Energies -877.446807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -4.1215 1.1350 4.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5941 -92.1211 -93.9734 -0.2652 -1.6032 -0.3968

Report data Creative Commons License
This HTML file Creative Commons License