GENERAL INFO

Title: 000125435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 2 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: -749.258238950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8809 -3.3377 1.4985 4.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3938 -70.1795 -63.0290 1.3663 -6.7115 -2.1587

JOB |

Energies

Energy Value Units
SCF Done: -749.258227763 Eh
Zero-point correction 0.129840 Eh
Thermal correction to Energy 0.142515 Eh
Thermal correction to Enthalpy 0.143459 Eh
Thermal correction to Gibbs Free Energy 0.089868 Eh
Sum of electronic and zero-point Energies -749.128388 Eh
Sum of electronic and thermal Energies -749.115713 Eh
Sum of electronic and thermal Enthalpies -749.114769 Eh
Sum of electronic and thermal Free Energies -749.168360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3408 -0.6460 3.1792 4.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2439 -66.1987 -66.5558 -5.9586 2.5906 -4.7151

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