GENERAL INFO

Title: 000298420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22FNO
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: -1003.81527312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8678 -0.8074 1.4178 5.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3856 -129.5822 -128.0990 5.4419 2.7007 -2.4137

JOB |

Energies

Energy Value Units
SCF Done: -1003.81521541 Eh
Zero-point correction 0.372705 Eh
Thermal correction to Energy 0.392448 Eh
Thermal correction to Enthalpy 0.393392 Eh
Thermal correction to Gibbs Free Energy 0.321914 Eh
Sum of electronic and zero-point Energies -1003.442511 Eh
Sum of electronic and thermal Energies -1003.422767 Eh
Sum of electronic and thermal Enthalpies -1003.421823 Eh
Sum of electronic and thermal Free Energies -1003.493301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7202 1.2587 1.5805 5.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2162 -130.1970 -128.0991 6.2851 -1.9967 2.5283

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