GENERAL INFO

Title: 000240181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14FNO2
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: -883.939884745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7050 0.5941 -1.3718 2.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1534 -116.0696 -96.7984 3.8830 0.0683 7.3192

JOB |

Energies

Energy Value Units
SCF Done: -883.939831088 Eh
Zero-point correction 0.255636 Eh
Thermal correction to Energy 0.272487 Eh
Thermal correction to Enthalpy 0.273431 Eh
Thermal correction to Gibbs Free Energy 0.209780 Eh
Sum of electronic and zero-point Energies -883.684195 Eh
Sum of electronic and thermal Energies -883.667344 Eh
Sum of electronic and thermal Enthalpies -883.666400 Eh
Sum of electronic and thermal Free Energies -883.730051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7196 0.5707 -1.3638 2.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2235 -97.7613 -115.0012 1.8632 3.1948 -8.4103

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