GENERAL INFO

Title: 000218294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28F3N3
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: -1241.17795497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2662 -0.1640 0.3303 8.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9053 -141.5687 -160.3818 5.5478 -3.3066 1.5681

JOB |

Energies

Energy Value Units
SCF Done: -1241.17796091 Eh
Zero-point correction 0.446011 Eh
Thermal correction to Energy 0.472230 Eh
Thermal correction to Enthalpy 0.473174 Eh
Thermal correction to Gibbs Free Energy 0.390718 Eh
Sum of electronic and zero-point Energies -1240.731950 Eh
Sum of electronic and thermal Energies -1240.705731 Eh
Sum of electronic and thermal Enthalpies -1240.704787 Eh
Sum of electronic and thermal Free Energies -1240.787242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2564 0.1756 0.5140 8.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6496 -142.1645 -160.2342 7.0239 -2.3936 1.8920

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