GENERAL INFO

Title: 000264361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11FN2O
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: -633.372543959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7627 1.8869 -0.1873 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3449 -73.5157 -79.3952 -7.1321 -2.4182 -3.0051

JOB |

Energies

Energy Value Units
SCF Done: -633.372564907 Eh
Zero-point correction 0.190241 Eh
Thermal correction to Energy 0.202610 Eh
Thermal correction to Enthalpy 0.203555 Eh
Thermal correction to Gibbs Free Energy 0.149574 Eh
Sum of electronic and zero-point Energies -633.182324 Eh
Sum of electronic and thermal Energies -633.169955 Eh
Sum of electronic and thermal Enthalpies -633.169010 Eh
Sum of electronic and thermal Free Energies -633.222990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8233 -1.8426 -0.3225 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1240 -73.5995 -78.9707 -7.8088 1.7695 3.3476

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