GENERAL INFO

Title: 000272298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FNO
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: -656.540811540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3549 -1.9255 0.2446 1.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3833 -81.4975 -84.8384 18.7385 -4.2911 -1.9407

JOB |

Energies

Energy Value Units
SCF Done: -656.540780581 Eh
Zero-point correction 0.225828 Eh
Thermal correction to Energy 0.239957 Eh
Thermal correction to Enthalpy 0.240901 Eh
Thermal correction to Gibbs Free Energy 0.184263 Eh
Sum of electronic and zero-point Energies -656.314953 Eh
Sum of electronic and thermal Energies -656.300824 Eh
Sum of electronic and thermal Enthalpies -656.299880 Eh
Sum of electronic and thermal Free Energies -656.356518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2985 -1.9430 0.1740 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3034 -81.9855 -85.4507 -19.2802 -0.1578 1.4947

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