GENERAL INFO

Title: 000176761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 3 N 3 O 3
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: -1229.82269397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9007 -4.2969 -3.7944 5.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4891 -139.5256 -129.8636 0.1342 3.7553 4.8666

JOB |

Energies

Energy Value Units
SCF Done: -1229.82271131 Eh
Zero-point correction 0.266220 Eh
Thermal correction to Energy 0.288948 Eh
Thermal correction to Enthalpy 0.289892 Eh
Thermal correction to Gibbs Free Energy 0.212474 Eh
Sum of electronic and zero-point Energies -1229.556492 Eh
Sum of electronic and thermal Energies -1229.533763 Eh
Sum of electronic and thermal Enthalpies -1229.532819 Eh
Sum of electronic and thermal Free Energies -1229.610237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9746 -5.0402 2.7049 5.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4342 -136.7457 -132.8935 -0.6119 4.1049 -6.0945

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