GENERAL INFO

Title: 000286288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14FNO6
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: -918.123033739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6055 -0.6027 -0.7023 3.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3159 -100.6431 -94.0257 -2.9028 -1.5315 -9.7938

JOB |

Energies

Energy Value Units
SCF Done: -918.122975511 Eh
Zero-point correction 0.233230 Eh
Thermal correction to Energy 0.249451 Eh
Thermal correction to Enthalpy 0.250395 Eh
Thermal correction to Gibbs Free Energy 0.189316 Eh
Sum of electronic and zero-point Energies -917.889745 Eh
Sum of electronic and thermal Energies -917.873525 Eh
Sum of electronic and thermal Enthalpies -917.872581 Eh
Sum of electronic and thermal Free Energies -917.933660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6575 -0.6397 -0.2584 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8792 -107.0632 -88.2211 -2.7308 -0.1564 -4.9031

Report data Creative Commons License
This HTML file Creative Commons License