GENERAL INFO

Title: 000214844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26FNO3
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: -1270.67326297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4244 -1.7401 -3.4102 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3459 -164.5240 -157.5263 -8.1876 2.5632 1.7187

JOB |

Energies

Energy Value Units
SCF Done: -1270.67330671 Eh
Zero-point correction 0.438441 Eh
Thermal correction to Energy 0.465107 Eh
Thermal correction to Enthalpy 0.466052 Eh
Thermal correction to Gibbs Free Energy 0.378106 Eh
Sum of electronic and zero-point Energies -1270.234866 Eh
Sum of electronic and thermal Energies -1270.208199 Eh
Sum of electronic and thermal Enthalpies -1270.207255 Eh
Sum of electronic and thermal Free Energies -1270.295201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4213 -3.5103 1.5310 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0941 -159.8828 -162.1661 4.7189 7.4223 -4.0500

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