GENERAL INFO

Title: 000218136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20FNO
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: -964.570051906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3930 -0.4701 -0.7744 0.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5218 -138.7322 -121.2365 -0.9491 -3.4121 0.9193

JOB |

Energies

Energy Value Units
SCF Done: -964.569950566 Eh
Zero-point correction 0.342313 Eh
Thermal correction to Energy 0.360468 Eh
Thermal correction to Enthalpy 0.361412 Eh
Thermal correction to Gibbs Free Energy 0.293213 Eh
Sum of electronic and zero-point Energies -964.227637 Eh
Sum of electronic and thermal Energies -964.209483 Eh
Sum of electronic and thermal Enthalpies -964.208538 Eh
Sum of electronic and thermal Free Energies -964.276737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0223 0.9016 -0.4030 0.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0481 -125.6534 -126.5046 -9.9708 -2.7967 -7.1195

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