GENERAL INFO

Title: 000255864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18FNO3
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: -923.389399273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8290 -1.3211 -0.5766 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2552 -99.0661 -112.4389 -11.1083 -4.3003 3.9030

JOB |

Energies

Energy Value Units
SCF Done: -923.389349076 Eh
Zero-point correction 0.295301 Eh
Thermal correction to Energy 0.315447 Eh
Thermal correction to Enthalpy 0.316391 Eh
Thermal correction to Gibbs Free Energy 0.243475 Eh
Sum of electronic and zero-point Energies -923.094048 Eh
Sum of electronic and thermal Energies -923.073902 Eh
Sum of electronic and thermal Enthalpies -923.072958 Eh
Sum of electronic and thermal Free Energies -923.145874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0472 1.0596 0.7404 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9071 -94.5888 -112.1563 11.1661 2.6080 4.9992

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