GENERAL INFO

Title: 000125424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76792
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: -749.266035341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5493 2.6868 3.6696 4.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4258 -66.6037 -72.1666 -2.4918 4.1388 -1.4343

JOB |

Energies

Energy Value Units
SCF Done: -749.266022344 Eh
Zero-point correction 0.129551 Eh
Thermal correction to Energy 0.142442 Eh
Thermal correction to Enthalpy 0.143386 Eh
Thermal correction to Gibbs Free Energy 0.088280 Eh
Sum of electronic and zero-point Energies -749.136472 Eh
Sum of electronic and thermal Energies -749.123581 Eh
Sum of electronic and thermal Enthalpies -749.122636 Eh
Sum of electronic and thermal Free Energies -749.177742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7296 2.8213 -3.5347 4.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0287 -66.9462 -72.5873 2.4269 3.3689 1.7166

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