GENERAL INFO

Title: 000258396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12FNO3
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: -653.465439611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2462 -0.9629 -2.5169 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0844 -62.4913 -71.2890 1.3753 -7.6191 0.5511

JOB |

Energies

Energy Value Units
SCF Done: -653.465345429 Eh
Zero-point correction 0.189241 Eh
Thermal correction to Energy 0.202155 Eh
Thermal correction to Enthalpy 0.203099 Eh
Thermal correction to Gibbs Free Energy 0.150365 Eh
Sum of electronic and zero-point Energies -653.276105 Eh
Sum of electronic and thermal Energies -653.263190 Eh
Sum of electronic and thermal Enthalpies -653.262246 Eh
Sum of electronic and thermal Free Energies -653.314981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0730 -1.9299 -1.8963 2.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1099 -63.4287 -74.4278 0.0078 -8.0469 -2.0013

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