GENERAL INFO

Title: 000258393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10FNO3
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: -614.220013858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5366 0.0902 3.0674 3.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7092 -56.1440 -71.2499 -1.9177 -7.1546 -0.1151

JOB |

Energies

Energy Value Units
SCF Done: -614.219994631 Eh
Zero-point correction 0.161431 Eh
Thermal correction to Energy 0.173807 Eh
Thermal correction to Enthalpy 0.174751 Eh
Thermal correction to Gibbs Free Energy 0.122841 Eh
Sum of electronic and zero-point Energies -614.058564 Eh
Sum of electronic and thermal Energies -614.046187 Eh
Sum of electronic and thermal Enthalpies -614.045243 Eh
Sum of electronic and thermal Free Energies -614.097153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6192 -0.9227 2.9103 3.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1486 -58.4503 -73.6442 -1.1288 -4.7161 -2.4886

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