GENERAL INFO

Title: 000256796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO2
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: -1096.35496765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9955 2.0785 -0.7404 2.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1103 -145.5863 -146.4503 4.9867 -2.5527 -2.8603

JOB |

Energies

Energy Value Units
SCF Done: -1096.35484872 Eh
Zero-point correction 0.439196 Eh
Thermal correction to Energy 0.464913 Eh
Thermal correction to Enthalpy 0.465857 Eh
Thermal correction to Gibbs Free Energy 0.379789 Eh
Sum of electronic and zero-point Energies -1095.915653 Eh
Sum of electronic and thermal Energies -1095.889936 Eh
Sum of electronic and thermal Enthalpies -1095.888992 Eh
Sum of electronic and thermal Free Energies -1095.975060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0751 -1.2898 2.0474 2.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7924 -147.6846 -149.3476 3.0698 -4.0357 -0.2825

Report data Creative Commons License
This HTML file Creative Commons License