GENERAL INFO

Title: 000003168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 1 N 3 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: -1264.48122507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7776 -4.9960 0.8770 5.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3586 -162.0487 -166.9943 2.2804 4.7864 6.7594

JOB |

Energies

Energy Value Units
SCF Done: -1264.48117843 Eh
Zero-point correction 0.396795 Eh
Thermal correction to Energy 0.421398 Eh
Thermal correction to Enthalpy 0.422343 Eh
Thermal correction to Gibbs Free Energy 0.336088 Eh
Sum of electronic and zero-point Energies -1264.084384 Eh
Sum of electronic and thermal Energies -1264.059780 Eh
Sum of electronic and thermal Enthalpies -1264.058836 Eh
Sum of electronic and thermal Free Energies -1264.145091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7894 -5.0393 -0.5616 5.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2482 -162.8737 -166.0693 -1.5135 5.0344 -6.9232

Report data Creative Commons License
This HTML file Creative Commons License