GENERAL INFO

Title: 000002418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 1 N 1 O 4
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: -1345.89122704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8948 -1.3940 0.0232 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8305 -185.8744 -167.5059 14.5006 -6.3361 7.3771

JOB |

Energies

Energy Value Units
SCF Done: -1345.89138954 Eh
Zero-point correction 0.442531 Eh
Thermal correction to Energy 0.470463 Eh
Thermal correction to Enthalpy 0.471407 Eh
Thermal correction to Gibbs Free Energy 0.383126 Eh
Sum of electronic and zero-point Energies -1345.448859 Eh
Sum of electronic and thermal Energies -1345.420927 Eh
Sum of electronic and thermal Enthalpies -1345.419983 Eh
Sum of electronic and thermal Free Energies -1345.508264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8916 -1.3299 0.4269 1.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8724 -187.6926 -164.8513 -16.3770 -1.0802 1.9212

Report data Creative Commons License
This HTML file Creative Commons License