GENERAL INFO

Title: 000224701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO2
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: -979.838376567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5883 -2.4953 3.4942 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9942 -130.5666 -135.0827 -4.5334 6.1548 1.9272

JOB |

Energies

Energy Value Units
SCF Done: -979.838364598 Eh
Zero-point correction 0.383689 Eh
Thermal correction to Energy 0.404228 Eh
Thermal correction to Enthalpy 0.405173 Eh
Thermal correction to Gibbs Free Energy 0.334361 Eh
Sum of electronic and zero-point Energies -979.454676 Eh
Sum of electronic and thermal Energies -979.434136 Eh
Sum of electronic and thermal Enthalpies -979.433192 Eh
Sum of electronic and thermal Free Energies -979.504004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7555 -1.8554 -3.7095 5.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3607 -131.3715 -134.9523 2.4613 6.0834 -2.4946

Report data Creative Commons License
This HTML file Creative Commons License