GENERAL INFO

Title: 000164159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 F 4 N 3
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: -1217.82637432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9855 -2.6079 3.5019 7.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4867 -127.9033 -139.6841 15.0844 -0.9581 1.1335

JOB |

Energies

Energy Value Units
SCF Done: -1217.82635106 Eh
Zero-point correction 0.268378 Eh
Thermal correction to Energy 0.288718 Eh
Thermal correction to Enthalpy 0.289662 Eh
Thermal correction to Gibbs Free Energy 0.213503 Eh
Sum of electronic and zero-point Energies -1217.557973 Eh
Sum of electronic and thermal Energies -1217.537634 Eh
Sum of electronic and thermal Enthalpies -1217.536689 Eh
Sum of electronic and thermal Free Energies -1217.612848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4168 2.5109 -2.7237 7.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9227 -129.6443 -138.3031 -16.8349 2.6984 2.7545

Report data Creative Commons License
This HTML file Creative Commons License