GENERAL INFO

Title: 000255844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13FN2O2
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: -633.624123439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9793 -1.4706 -1.6287 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9745 -65.8141 -79.6440 2.3407 -9.6408 -6.2322

JOB |

Energies

Energy Value Units
SCF Done: -633.624204898 Eh
Zero-point correction 0.203451 Eh
Thermal correction to Energy 0.216759 Eh
Thermal correction to Enthalpy 0.217704 Eh
Thermal correction to Gibbs Free Energy 0.164455 Eh
Sum of electronic and zero-point Energies -633.420754 Eh
Sum of electronic and thermal Energies -633.407445 Eh
Sum of electronic and thermal Enthalpies -633.406501 Eh
Sum of electronic and thermal Free Energies -633.459750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9295 -0.9825 -2.0110 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1832 -62.9367 -81.8038 5.2410 -8.1116 -1.2000

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