GENERAL INFO

Title: 000257358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F2NO
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: -756.883988292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3418 -0.7735 1.9360 2.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3036 -91.5255 -89.9047 12.6981 -15.4461 -4.2721

JOB |

Energies

Energy Value Units
SCF Done: -756.883922347 Eh
Zero-point correction 0.243090 Eh
Thermal correction to Energy 0.258620 Eh
Thermal correction to Enthalpy 0.259564 Eh
Thermal correction to Gibbs Free Energy 0.198500 Eh
Sum of electronic and zero-point Energies -756.640833 Eh
Sum of electronic and thermal Energies -756.625303 Eh
Sum of electronic and thermal Enthalpies -756.624358 Eh
Sum of electronic and thermal Free Energies -756.685422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4186 -1.0844 -1.7191 2.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5178 -88.7073 -90.4904 -14.9473 -12.2811 5.3745

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