GENERAL INFO

Title: 000014430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 F 3 N 3 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: -1234.23911911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6165 -2.0248 -4.6473 5.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0690 -147.7371 -142.2263 -20.1033 1.5788 5.0924

JOB |

Energies

Energy Value Units
SCF Done: -1234.23902629 Eh
Zero-point correction 0.329977 Eh
Thermal correction to Energy 0.352009 Eh
Thermal correction to Enthalpy 0.352953 Eh
Thermal correction to Gibbs Free Energy 0.275743 Eh
Sum of electronic and zero-point Energies -1233.909049 Eh
Sum of electronic and thermal Energies -1233.887017 Eh
Sum of electronic and thermal Enthalpies -1233.886073 Eh
Sum of electronic and thermal Free Energies -1233.963283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 -1.5831 4.7328 5.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7728 -146.8992 -139.7278 20.6503 -2.3899 -3.7532

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