GENERAL INFO

Title: 000009752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -461.650693589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1861 3.3413 -1.7375 4.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8191 -46.8785 -48.0311 -4.3448 -1.3784 -1.0503

JOB |

Energies

Energy Value Units
SCF Done: -461.650701287 Eh
Zero-point correction 0.124949 Eh
Thermal correction to Energy 0.133874 Eh
Thermal correction to Enthalpy 0.134818 Eh
Thermal correction to Gibbs Free Energy 0.088735 Eh
Sum of electronic and zero-point Energies -461.525752 Eh
Sum of electronic and thermal Energies -461.516827 Eh
Sum of electronic and thermal Enthalpies -461.515883 Eh
Sum of electronic and thermal Free Energies -461.561966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1755 -2.5431 -2.7896 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1544 -47.5492 -47.6692 -0.7802 4.4338 1.2183

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