GENERAL INFO

Title: 000146924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 1 N 1 O 4
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: -650.103473886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0567 -1.6939 0.1625 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5838 -66.2055 -66.5010 -0.8425 0.3385 1.2537

JOB |

Energies

Energy Value Units
SCF Done: -650.103436057 Eh
Zero-point correction 0.139132 Eh
Thermal correction to Energy 0.150786 Eh
Thermal correction to Enthalpy 0.151730 Eh
Thermal correction to Gibbs Free Energy 0.099991 Eh
Sum of electronic and zero-point Energies -649.964304 Eh
Sum of electronic and thermal Energies -649.952650 Eh
Sum of electronic and thermal Enthalpies -649.951706 Eh
Sum of electronic and thermal Free Energies -650.003445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3445 -1.6430 0.2834 1.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3140 -66.1967 -66.4745 3.0157 1.4761 1.5778

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