GENERAL INFO

Title: 000211906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10FNO2
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: -691.227036082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9588 -1.4015 0.5193 2.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3538 -86.0041 -79.5160 -3.3599 -4.2286 -3.2030

JOB |

Energies

Energy Value Units
SCF Done: -691.227010355 Eh
Zero-point correction 0.179856 Eh
Thermal correction to Energy 0.193243 Eh
Thermal correction to Enthalpy 0.194187 Eh
Thermal correction to Gibbs Free Energy 0.136895 Eh
Sum of electronic and zero-point Energies -691.047154 Eh
Sum of electronic and thermal Energies -691.033768 Eh
Sum of electronic and thermal Enthalpies -691.032823 Eh
Sum of electronic and thermal Free Energies -691.090115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9506 -1.4936 0.1909 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6884 -83.8327 -81.3967 -2.3193 -4.8869 -4.3901

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