GENERAL INFO

Title: 000226874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154229
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: -692.715144823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9211 -0.1556 0.4381 1.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7528 -73.0050 -87.9285 4.7947 -1.7997 6.1350

JOB |

Energies

Energy Value Units
SCF Done: -692.715114416 Eh
Zero-point correction 0.218254 Eh
Thermal correction to Energy 0.233175 Eh
Thermal correction to Enthalpy 0.234119 Eh
Thermal correction to Gibbs Free Energy 0.174380 Eh
Sum of electronic and zero-point Energies -692.496861 Eh
Sum of electronic and thermal Energies -692.481940 Eh
Sum of electronic and thermal Enthalpies -692.480995 Eh
Sum of electronic and thermal Free Energies -692.540734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7314 0.2049 -0.9307 1.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2656 -76.4844 -83.6940 -7.2810 3.7913 6.9582

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