GENERAL INFO

Title: 000071241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 F 1 N 3 O 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: -1343.16701324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9776 5.6299 -0.7149 5.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6502 -147.1305 -173.4575 -20.6200 1.0662 4.4784

JOB |

Energies

Energy Value Units
SCF Done: -1343.16691243 Eh
Zero-point correction 0.466715 Eh
Thermal correction to Energy 0.495208 Eh
Thermal correction to Enthalpy 0.496153 Eh
Thermal correction to Gibbs Free Energy 0.403476 Eh
Sum of electronic and zero-point Energies -1342.700198 Eh
Sum of electronic and thermal Energies -1342.671704 Eh
Sum of electronic and thermal Enthalpies -1342.670760 Eh
Sum of electronic and thermal Free Energies -1342.763436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8726 -5.5946 -1.0513 5.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7806 -147.0747 -173.8433 -21.4757 -2.0859 -2.6626

Report data Creative Commons License
This HTML file Creative Commons License