GENERAL INFO

Title: 000213538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22F3N3O
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: -1350.77063574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0546 -0.5024 -1.3697 5.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4813 -147.3081 -167.8001 -7.1075 -4.3542 -2.7496

JOB |

Energies

Energy Value Units
SCF Done: -1350.77063851 Eh
Zero-point correction 0.393792 Eh
Thermal correction to Energy 0.417689 Eh
Thermal correction to Enthalpy 0.418633 Eh
Thermal correction to Gibbs Free Energy 0.337490 Eh
Sum of electronic and zero-point Energies -1350.376846 Eh
Sum of electronic and thermal Energies -1350.352950 Eh
Sum of electronic and thermal Enthalpies -1350.352005 Eh
Sum of electronic and thermal Free Energies -1350.433148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0740 0.5185 -1.2893 5.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0077 -147.3780 -167.4268 -6.7423 4.0491 3.3887

Report data Creative Commons License
This HTML file Creative Commons License