GENERAL INFO

Title: 000206161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20FNO2
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: -925.555676625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0300 1.5848 -1.3655 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8471 -116.2284 -113.6784 -6.5165 3.5763 9.1863

JOB |

Energies

Energy Value Units
SCF Done: -925.555653061 Eh
Zero-point correction 0.329894 Eh
Thermal correction to Energy 0.348456 Eh
Thermal correction to Enthalpy 0.349401 Eh
Thermal correction to Gibbs Free Energy 0.282610 Eh
Sum of electronic and zero-point Energies -925.225759 Eh
Sum of electronic and thermal Energies -925.207197 Eh
Sum of electronic and thermal Enthalpies -925.206252 Eh
Sum of electronic and thermal Free Energies -925.273043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0058 -1.6281 -1.3680 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5331 -117.8049 -112.1268 -7.2770 -1.9333 -8.6203

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