GENERAL INFO

Title: 000287260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2
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: -1019.08014831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3852 -0.8222 2.1582 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6097 -131.3044 -137.5001 -5.0347 2.4725 -0.7805

JOB |

Energies

Energy Value Units
SCF Done: -1019.07996739 Eh
Zero-point correction 0.411708 Eh
Thermal correction to Energy 0.432800 Eh
Thermal correction to Enthalpy 0.433744 Eh
Thermal correction to Gibbs Free Energy 0.358342 Eh
Sum of electronic and zero-point Energies -1018.668260 Eh
Sum of electronic and thermal Energies -1018.647167 Eh
Sum of electronic and thermal Enthalpies -1018.646223 Eh
Sum of electronic and thermal Free Energies -1018.721625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2533 -0.6708 2.2293 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5521 -132.5405 -137.6061 -4.7703 3.1633 -0.7004

Report data Creative Commons License
This HTML file Creative Commons License