GENERAL INFO

Title: 000215514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20FNO
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: -1002.62408742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5755 -1.1413 -2.1611 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1176 -137.9682 -122.8005 -2.8060 1.7134 -2.1921

JOB |

Energies

Energy Value Units
SCF Done: -1002.62407996 Eh
Zero-point correction 0.349106 Eh
Thermal correction to Energy 0.368514 Eh
Thermal correction to Enthalpy 0.369458 Eh
Thermal correction to Gibbs Free Energy 0.298333 Eh
Sum of electronic and zero-point Energies -1002.274974 Eh
Sum of electronic and thermal Energies -1002.255566 Eh
Sum of electronic and thermal Enthalpies -1002.254622 Eh
Sum of electronic and thermal Free Energies -1002.325747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5414 1.5536 -1.8964 2.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1034 -138.0736 -122.6472 -2.4321 -2.3136 -0.9334

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