GENERAL INFO

Title: 000124132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 1 N 2 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: -703.018048064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2956 0.6306 0.4404 3.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6537 -90.2346 -65.3379 0.3576 0.6928 3.1660

JOB |

Energies

Energy Value Units
SCF Done: -703.018050106 Eh
Zero-point correction 0.112321 Eh
Thermal correction to Energy 0.123008 Eh
Thermal correction to Enthalpy 0.123952 Eh
Thermal correction to Gibbs Free Energy 0.074655 Eh
Sum of electronic and zero-point Energies -702.905729 Eh
Sum of electronic and thermal Energies -702.895042 Eh
Sum of electronic and thermal Enthalpies -702.894098 Eh
Sum of electronic and thermal Free Energies -702.943395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2975 -0.6558 -0.3863 3.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0246 -90.3001 -65.3000 -0.6650 -0.4788 2.7843

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