GENERAL INFO

Title: 000037472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 F 1 N 2 O 1
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: -1022.23755152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4700 -2.8578 -1.0920 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7476 -131.3598 -139.7449 15.5285 8.9850 -4.2951

JOB |

Energies

Energy Value Units
SCF Done: -1022.23751271 Eh
Zero-point correction 0.407678 Eh
Thermal correction to Energy 0.427910 Eh
Thermal correction to Enthalpy 0.428855 Eh
Thermal correction to Gibbs Free Energy 0.357660 Eh
Sum of electronic and zero-point Energies -1021.829835 Eh
Sum of electronic and thermal Energies -1021.809602 Eh
Sum of electronic and thermal Enthalpies -1021.808658 Eh
Sum of electronic and thermal Free Energies -1021.879853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4664 2.7979 1.2438 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2248 -131.1186 -140.0661 -14.8900 -9.3383 -3.8613

Report data Creative Commons License
This HTML file Creative Commons License