GENERAL INFO

Title: 000182235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 F 2 N 2 O 2
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: -1154.98455182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6654 0.4408 0.6337 3.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3309 -146.4557 -145.2675 -0.2484 5.2545 -0.6559

JOB |

Energies

Energy Value Units
SCF Done: -1154.98457221 Eh
Zero-point correction 0.325433 Eh
Thermal correction to Energy 0.347341 Eh
Thermal correction to Enthalpy 0.348286 Eh
Thermal correction to Gibbs Free Energy 0.271326 Eh
Sum of electronic and zero-point Energies -1154.659139 Eh
Sum of electronic and thermal Energies -1154.637231 Eh
Sum of electronic and thermal Enthalpies -1154.636287 Eh
Sum of electronic and thermal Free Energies -1154.713246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6320 0.7831 -0.4779 3.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9724 -146.1921 -145.0965 3.6604 6.2114 0.6250

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