GENERAL INFO

Title: 000198237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 4 N 2 O 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: -1510.28307949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1321 -0.4987 0.0519 6.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4939 -175.1012 -166.0802 10.4861 11.0823 -1.4254

JOB |

Energies

Energy Value Units
SCF Done: -1510.28302263 Eh
Zero-point correction 0.422372 Eh
Thermal correction to Energy 0.450385 Eh
Thermal correction to Enthalpy 0.451329 Eh
Thermal correction to Gibbs Free Energy 0.358920 Eh
Sum of electronic and zero-point Energies -1509.860651 Eh
Sum of electronic and thermal Energies -1509.832637 Eh
Sum of electronic and thermal Enthalpies -1509.831693 Eh
Sum of electronic and thermal Free Energies -1509.924103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0443 -0.9814 -0.6031 6.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3508 -173.5267 -167.5155 -8.2306 12.3856 -1.5648

Report data Creative Commons License
This HTML file Creative Commons License