GENERAL INFO

Title: 000255860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20FNO3
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: -810.420140774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9219 0.8350 -1.5629 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0704 -93.6890 -99.8240 -3.5032 -4.2154 -6.3246

JOB |

Energies

Energy Value Units
SCF Done: -810.420068987 Eh
Zero-point correction 0.299162 Eh
Thermal correction to Energy 0.318998 Eh
Thermal correction to Enthalpy 0.319942 Eh
Thermal correction to Gibbs Free Energy 0.248972 Eh
Sum of electronic and zero-point Energies -810.120907 Eh
Sum of electronic and thermal Energies -810.101071 Eh
Sum of electronic and thermal Enthalpies -810.100127 Eh
Sum of electronic and thermal Free Energies -810.171097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0806 -2.1685 -1.6261 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6889 -92.4502 -99.2628 4.9896 1.6118 8.2332

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