GENERAL INFO

Title: 000235064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18FNO4
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: -998.571533246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 -2.5158 -1.1897 2.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0004 -121.5982 -112.4913 17.4041 6.8906 -1.4991

JOB |

Energies

Energy Value Units
SCF Done: -998.571477994 Eh
Zero-point correction 0.300986 Eh
Thermal correction to Energy 0.319853 Eh
Thermal correction to Enthalpy 0.320797 Eh
Thermal correction to Gibbs Free Energy 0.252391 Eh
Sum of electronic and zero-point Energies -998.270492 Eh
Sum of electronic and thermal Energies -998.251625 Eh
Sum of electronic and thermal Enthalpies -998.250681 Eh
Sum of electronic and thermal Free Energies -998.319087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5067 2.7630 0.2099 2.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7482 -120.0427 -113.3858 17.6519 0.9224 -2.8241

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