GENERAL INFO

Title: 000166565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 1 N 3 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: -1225.45056495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9644 6.4391 -1.0411 8.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3347 -150.9260 -150.3543 -11.8632 -5.3776 1.2628

JOB |

Energies

Energy Value Units
SCF Done: -1225.45058323 Eh
Zero-point correction 0.386668 Eh
Thermal correction to Energy 0.409644 Eh
Thermal correction to Enthalpy 0.410588 Eh
Thermal correction to Gibbs Free Energy 0.333818 Eh
Sum of electronic and zero-point Energies -1225.063916 Eh
Sum of electronic and thermal Energies -1225.040939 Eh
Sum of electronic and thermal Enthalpies -1225.039995 Eh
Sum of electronic and thermal Free Energies -1225.116766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9563 6.4091 1.2507 8.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3158 -151.2171 -150.3592 12.5638 -4.6207 -1.6301

Report data Creative Commons License
This HTML file Creative Commons License