GENERAL INFO

Title: 000285836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179025
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: -1019.06458076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8524 -2.0980 -3.1215 4.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4322 -137.8803 -145.2674 -1.3912 -3.2766 -2.0038

JOB |

Energies

Energy Value Units
SCF Done: -1019.06455651 Eh
Zero-point correction 0.407547 Eh
Thermal correction to Energy 0.431300 Eh
Thermal correction to Enthalpy 0.432244 Eh
Thermal correction to Gibbs Free Energy 0.349666 Eh
Sum of electronic and zero-point Energies -1018.657010 Eh
Sum of electronic and thermal Energies -1018.633256 Eh
Sum of electronic and thermal Enthalpies -1018.632312 Eh
Sum of electronic and thermal Free Energies -1018.714891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2809 2.3661 -2.6047 4.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3615 -137.6516 -144.2556 -5.1841 2.4404 3.1462

Report data Creative Commons License
This HTML file Creative Commons License