GENERAL INFO

Title: 000210681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22F3N3O
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: -1312.70655049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3089 4.3986 -0.1117 4.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7574 -160.9040 -161.0786 -18.2667 -6.5222 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -1312.70653026 Eh
Zero-point correction 0.384617 Eh
Thermal correction to Energy 0.410569 Eh
Thermal correction to Enthalpy 0.411513 Eh
Thermal correction to Gibbs Free Energy 0.323855 Eh
Sum of electronic and zero-point Energies -1312.321914 Eh
Sum of electronic and thermal Energies -1312.295962 Eh
Sum of electronic and thermal Enthalpies -1312.295017 Eh
Sum of electronic and thermal Free Energies -1312.382675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2186 4.4110 0.3682 4.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8375 -159.9839 -161.8721 -17.6113 -6.8017 -1.1042

Report data Creative Commons License
This HTML file Creative Commons License