GENERAL INFO

Title: 000072509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 3 N 6 O 1
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: -1359.67823441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8627 4.8591 4.7607 7.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0505 -143.4823 -155.7081 20.3362 -21.3124 -1.8715

JOB |

Energies

Energy Value Units
SCF Done: -1359.67822616 Eh
Zero-point correction 0.329009 Eh
Thermal correction to Energy 0.353984 Eh
Thermal correction to Enthalpy 0.354928 Eh
Thermal correction to Gibbs Free Energy 0.271608 Eh
Sum of electronic and zero-point Energies -1359.349217 Eh
Sum of electronic and thermal Energies -1359.324242 Eh
Sum of electronic and thermal Enthalpies -1359.323298 Eh
Sum of electronic and thermal Free Energies -1359.406618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7851 4.5964 5.0585 7.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2777 -142.9150 -156.4840 21.0235 -19.9980 -1.8361

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