GENERAL INFO

Title: 000071351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 F 1 N 4 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: -1397.03975255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0560 -2.6001 1.4424 6.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3816 -181.0082 -182.6528 -1.7951 -0.1222 -1.9244

JOB |

Energies

Energy Value Units
SCF Done: -1397.03973248 Eh
Zero-point correction 0.445983 Eh
Thermal correction to Energy 0.473436 Eh
Thermal correction to Enthalpy 0.474380 Eh
Thermal correction to Gibbs Free Energy 0.384326 Eh
Sum of electronic and zero-point Energies -1396.593750 Eh
Sum of electronic and thermal Energies -1396.566297 Eh
Sum of electronic and thermal Enthalpies -1396.565353 Eh
Sum of electronic and thermal Free Energies -1396.655407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0559 2.3231 1.8564 6.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3876 -181.7144 -181.8859 -1.5531 -0.3764 2.1338

Report data Creative Commons License
This HTML file Creative Commons License