GENERAL INFO

Title: 000256717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8FNO2
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: -537.814372724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9736 2.2273 0.5018 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5370 -66.2227 -65.8804 -3.4556 -6.3201 -4.2098

JOB |

Energies

Energy Value Units
SCF Done: -537.814381257 Eh
Zero-point correction 0.132971 Eh
Thermal correction to Energy 0.144326 Eh
Thermal correction to Enthalpy 0.145270 Eh
Thermal correction to Gibbs Free Energy 0.094858 Eh
Sum of electronic and zero-point Energies -537.681410 Eh
Sum of electronic and thermal Energies -537.670055 Eh
Sum of electronic and thermal Enthalpies -537.669111 Eh
Sum of electronic and thermal Free Energies -537.719524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4530 -1.4668 -0.9688 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8033 -69.8650 -58.6152 -7.2925 -5.0851 0.7055

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