GENERAL INFO

Title: 000101662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 F 1 N 1 O 2
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: -500.988014693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6806 -1.5887 -0.4754 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6966 -48.8701 -54.5471 -5.1118 3.6798 0.2097

JOB |

Energies

Energy Value Units
SCF Done: -500.988025711 Eh
Zero-point correction 0.152830 Eh
Thermal correction to Energy 0.163648 Eh
Thermal correction to Enthalpy 0.164592 Eh
Thermal correction to Gibbs Free Energy 0.115371 Eh
Sum of electronic and zero-point Energies -500.835196 Eh
Sum of electronic and thermal Energies -500.824378 Eh
Sum of electronic and thermal Enthalpies -500.823434 Eh
Sum of electronic and thermal Free Energies -500.872655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7028 -1.5624 0.5273 1.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4709 -49.0449 -54.4881 5.6688 3.2919 -0.3634

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