GENERAL INFO

Title: 000293404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FN2O
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: -632.138545736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6831 -0.8002 -0.0949 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8923 -76.9695 -77.4941 0.7778 0.0128 0.0306

JOB |

Energies

Energy Value Units
SCF Done: -632.138526459 Eh
Zero-point correction 0.167707 Eh
Thermal correction to Energy 0.178756 Eh
Thermal correction to Enthalpy 0.179700 Eh
Thermal correction to Gibbs Free Energy 0.129638 Eh
Sum of electronic and zero-point Energies -631.970819 Eh
Sum of electronic and thermal Energies -631.959770 Eh
Sum of electronic and thermal Enthalpies -631.958826 Eh
Sum of electronic and thermal Free Energies -632.008888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6937 -0.7832 -0.0053 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2071 -76.8891 -77.4943 1.0893 0.0018 0.0007

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