GENERAL INFO

Title: 000133000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 F 1 N 5 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: -1564.32834418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7061 -0.3710 3.8526 3.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6944 -197.9789 -207.2390 11.6325 -41.8444 9.1745

JOB |

Energies

Energy Value Units
SCF Done: -1564.32833237 Eh
Zero-point correction 0.447841 Eh
Thermal correction to Energy 0.479212 Eh
Thermal correction to Enthalpy 0.480156 Eh
Thermal correction to Gibbs Free Energy 0.380197 Eh
Sum of electronic and zero-point Energies -1563.880491 Eh
Sum of electronic and thermal Energies -1563.849120 Eh
Sum of electronic and thermal Enthalpies -1563.848176 Eh
Sum of electronic and thermal Free Energies -1563.948135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4773 2.5999 2.9135 3.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2303 -207.1048 -193.5398 34.9210 27.1302 -5.1607

Report data Creative Commons License
This HTML file Creative Commons License