GENERAL INFO

Title: 000195033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 1 N 1 O 2
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: -460.514858051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5048 1.1499 0.5203 1.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1243 -50.6576 -45.4050 -5.0059 -2.2568 -3.0678

JOB |

Energies

Energy Value Units
SCF Done: -460.514879276 Eh
Zero-point correction 0.100980 Eh
Thermal correction to Energy 0.109086 Eh
Thermal correction to Enthalpy 0.110031 Eh
Thermal correction to Gibbs Free Energy 0.067871 Eh
Sum of electronic and zero-point Energies -460.413899 Eh
Sum of electronic and thermal Energies -460.405793 Eh
Sum of electronic and thermal Enthalpies -460.404849 Eh
Sum of electronic and thermal Free Energies -460.447008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5883 -1.2253 -0.0019 1.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4182 -52.6718 -43.9940 -4.7485 0.0032 0.0128

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