GENERAL INFO

Title: 000202952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 1 N 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: -904.293720676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8981 -0.5775 -1.9694 3.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0512 -111.5161 -118.2035 -2.0541 2.9399 2.3635

JOB |

Energies

Energy Value Units
SCF Done: -904.293708251 Eh
Zero-point correction 0.306250 Eh
Thermal correction to Energy 0.323481 Eh
Thermal correction to Enthalpy 0.324425 Eh
Thermal correction to Gibbs Free Energy 0.260761 Eh
Sum of electronic and zero-point Energies -903.987458 Eh
Sum of electronic and thermal Energies -903.970227 Eh
Sum of electronic and thermal Enthalpies -903.969283 Eh
Sum of electronic and thermal Free Energies -904.032947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9203 -0.4904 -1.9599 3.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8753 -111.6866 -117.8252 -2.3243 2.4515 2.7915

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