GENERAL INFO

Title: 000003357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1346.45362735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5011 4.9300 1.7413 9.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8976 -154.2891 -151.1569 -1.9788 -2.3716 0.8767

JOB |

Energies

Energy Value Units
SCF Done: -1346.45361193 Eh
Zero-point correction 0.333806 Eh
Thermal correction to Energy 0.357940 Eh
Thermal correction to Enthalpy 0.358884 Eh
Thermal correction to Gibbs Free Energy 0.278017 Eh
Sum of electronic and zero-point Energies -1346.119805 Eh
Sum of electronic and thermal Energies -1346.095672 Eh
Sum of electronic and thermal Enthalpies -1346.094728 Eh
Sum of electronic and thermal Free Energies -1346.175594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4973 4.8434 -1.9834 9.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7708 -154.7524 -151.0638 1.0551 -1.9417 -0.7489

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