GENERAL INFO

Title: 000277413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11F15N2O2
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: -2219.23163851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2066 2.5427 -0.6722 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8702 -170.5524 -185.3362 15.4310 -5.9825 -0.4673

JOB |

Energies

Energy Value Units
SCF Done: -2219.23145310 Eh
Zero-point correction 0.247047 Eh
Thermal correction to Energy 0.279874 Eh
Thermal correction to Enthalpy 0.280818 Eh
Thermal correction to Gibbs Free Energy 0.178208 Eh
Sum of electronic and zero-point Energies -2218.984406 Eh
Sum of electronic and thermal Energies -2218.951579 Eh
Sum of electronic and thermal Enthalpies -2218.950635 Eh
Sum of electronic and thermal Free Energies -2219.053245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5301 2.2653 0.5044 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6753 -174.2318 -185.0085 -15.7170 -4.6528 -1.0389

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