GENERAL INFO

Title: 000200347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 3 N 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: -1127.01424442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2757 -0.4843 0.8557 4.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1012 -132.1569 -138.0271 -6.1204 -2.9558 5.4362

JOB |

Energies

Energy Value Units
SCF Done: -1127.01422497 Eh
Zero-point correction 0.347814 Eh
Thermal correction to Energy 0.369284 Eh
Thermal correction to Enthalpy 0.370228 Eh
Thermal correction to Gibbs Free Energy 0.295555 Eh
Sum of electronic and zero-point Energies -1126.666411 Eh
Sum of electronic and thermal Energies -1126.644941 Eh
Sum of electronic and thermal Enthalpies -1126.643997 Eh
Sum of electronic and thermal Free Energies -1126.718670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3065 -0.3876 0.7478 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3858 -129.5694 -139.5513 -0.7624 2.4031 -4.7798

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