GENERAL INFO

Title: 000128057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 1 N 1 O 3
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: -536.875669605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7996 -0.2367 -0.1417 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9912 -49.1745 -50.2454 7.0401 -0.3820 9.5531

JOB |

Energies

Energy Value Units
SCF Done: -536.875657118 Eh
Zero-point correction 0.128923 Eh
Thermal correction to Energy 0.139013 Eh
Thermal correction to Enthalpy 0.139957 Eh
Thermal correction to Gibbs Free Energy 0.093378 Eh
Sum of electronic and zero-point Energies -536.746734 Eh
Sum of electronic and thermal Energies -536.736644 Eh
Sum of electronic and thermal Enthalpies -536.735700 Eh
Sum of electronic and thermal Free Energies -536.782279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 -0.2712 0.2663 3.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0915 -44.5944 -53.0502 -4.6239 2.2521 8.3817

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