GENERAL INFO

Title: 000210936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28F3N3O
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: -1392.39206662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8763 0.6221 -6.6537 7.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9674 -185.3562 -178.0707 6.3659 5.1639 1.0301

JOB |

Energies

Energy Value Units
SCF Done: -1392.39191200 Eh
Zero-point correction 0.463993 Eh
Thermal correction to Energy 0.491666 Eh
Thermal correction to Enthalpy 0.492610 Eh
Thermal correction to Gibbs Free Energy 0.401288 Eh
Sum of electronic and zero-point Energies -1391.927919 Eh
Sum of electronic and thermal Energies -1391.900246 Eh
Sum of electronic and thermal Enthalpies -1391.899302 Eh
Sum of electronic and thermal Free Energies -1391.990624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1135 -0.7263 6.4988 7.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6922 -186.8032 -177.8949 -6.1194 4.5648 -1.1762

Report data Creative Commons License
This HTML file Creative Commons License