GENERAL INFO

Title: 000255857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16FNO3
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: -731.918169180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 1.7092 0.6473 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5948 -81.4308 -90.5551 -3.3812 -5.9625 -2.0079

JOB |

Energies

Energy Value Units
SCF Done: -731.918172958 Eh
Zero-point correction 0.243330 Eh
Thermal correction to Energy 0.260378 Eh
Thermal correction to Enthalpy 0.261323 Eh
Thermal correction to Gibbs Free Energy 0.195566 Eh
Sum of electronic and zero-point Energies -731.674843 Eh
Sum of electronic and thermal Energies -731.657795 Eh
Sum of electronic and thermal Enthalpies -731.656850 Eh
Sum of electronic and thermal Free Energies -731.722607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5622 -1.6469 -0.6591 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3956 -81.4142 -91.3053 1.0673 2.6282 -1.8254

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