GENERAL INFO

Title: 000210680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18F3N3O
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: -1234.20245216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0225 -0.0331 1.5495 5.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6570 -128.6487 -150.0151 4.2341 4.0652 -4.1173

JOB |

Energies

Energy Value Units
SCF Done: -1234.20244046 Eh
Zero-point correction 0.328691 Eh
Thermal correction to Energy 0.351949 Eh
Thermal correction to Enthalpy 0.352893 Eh
Thermal correction to Gibbs Free Energy 0.271931 Eh
Sum of electronic and zero-point Energies -1233.873750 Eh
Sum of electronic and thermal Energies -1233.850491 Eh
Sum of electronic and thermal Enthalpies -1233.849547 Eh
Sum of electronic and thermal Free Energies -1233.930510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0503 0.0633 -1.4551 5.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8374 -128.9782 -149.6115 -4.1891 3.9350 4.5341

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