GENERAL INFO

Title: 000255858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18FNO3
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: -771.169448722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3398 1.8525 -0.4462 1.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2540 -85.5265 -97.2666 5.6331 -5.8738 1.5594

JOB |

Energies

Energy Value Units
SCF Done: -771.169419748 Eh
Zero-point correction 0.271264 Eh
Thermal correction to Energy 0.289709 Eh
Thermal correction to Enthalpy 0.290653 Eh
Thermal correction to Gibbs Free Energy 0.222507 Eh
Sum of electronic and zero-point Energies -770.898155 Eh
Sum of electronic and thermal Energies -770.879711 Eh
Sum of electronic and thermal Enthalpies -770.878767 Eh
Sum of electronic and thermal Free Energies -770.946913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1884 -1.4177 -0.5686 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0826 -85.2964 -98.2720 -4.4494 2.2073 -1.8184

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