GENERAL INFO

Title: 000210393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 N 2 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: -1251.97092145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5689 1.3507 1.4960 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3803 -155.2365 -167.3678 11.2813 -6.7989 3.9639

JOB |

Energies

Energy Value Units
SCF Done: -1251.97085636 Eh
Zero-point correction 0.474044 Eh
Thermal correction to Energy 0.501321 Eh
Thermal correction to Enthalpy 0.502265 Eh
Thermal correction to Gibbs Free Energy 0.410171 Eh
Sum of electronic and zero-point Energies -1251.496812 Eh
Sum of electronic and thermal Energies -1251.469536 Eh
Sum of electronic and thermal Enthalpies -1251.468591 Eh
Sum of electronic and thermal Free Energies -1251.560685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8099 1.3986 -1.3314 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6651 -166.5553 -156.5647 -6.6702 -12.2547 -2.4833

Report data Creative Commons License
This HTML file Creative Commons License