GENERAL INFO

Title: 000255856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14FNO3
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: -692.667443763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8323 0.2201 -1.6112 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0152 -84.8299 -73.1391 6.4235 -0.8225 0.6876

JOB |

Energies

Energy Value Units
SCF Done: -692.667447583 Eh
Zero-point correction 0.215382 Eh
Thermal correction to Energy 0.230964 Eh
Thermal correction to Enthalpy 0.231908 Eh
Thermal correction to Gibbs Free Energy 0.171573 Eh
Sum of electronic and zero-point Energies -692.452066 Eh
Sum of electronic and thermal Energies -692.436484 Eh
Sum of electronic and thermal Enthalpies -692.435540 Eh
Sum of electronic and thermal Free Energies -692.495875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7550 -1.7315 -0.2808 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7633 -72.3978 -84.8867 -2.1053 -6.0810 -0.4203

Report data Creative Commons License
This HTML file Creative Commons License