GENERAL INFO

Title: 000255843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11FN2O2
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: -594.377416310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1483 2.6570 0.7229 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3267 -70.2435 -64.2834 0.4723 -6.3462 -11.6957

JOB |

Energies

Energy Value Units
SCF Done: -594.377400304 Eh
Zero-point correction 0.175456 Eh
Thermal correction to Energy 0.187726 Eh
Thermal correction to Enthalpy 0.188671 Eh
Thermal correction to Gibbs Free Energy 0.136845 Eh
Sum of electronic and zero-point Energies -594.201944 Eh
Sum of electronic and thermal Energies -594.189674 Eh
Sum of electronic and thermal Enthalpies -594.188730 Eh
Sum of electronic and thermal Free Energies -594.240555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 -2.3721 -1.4058 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9653 -62.6659 -70.7302 -2.1454 6.1431 -11.6310

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