GENERAL INFO

Title: 000146795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 2
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: -1114.77142427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7894 -0.1462 -0.6751 2.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9012 -154.9194 -166.0883 -6.7233 -6.0683 -1.7728

JOB |

Energies

Energy Value Units
SCF Done: -1114.77136985 Eh
Zero-point correction 0.473583 Eh
Thermal correction to Energy 0.500292 Eh
Thermal correction to Enthalpy 0.501236 Eh
Thermal correction to Gibbs Free Energy 0.412145 Eh
Sum of electronic and zero-point Energies -1114.297787 Eh
Sum of electronic and thermal Energies -1114.271078 Eh
Sum of electronic and thermal Enthalpies -1114.270133 Eh
Sum of electronic and thermal Free Energies -1114.359225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7911 -0.6596 -0.1771 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6838 -165.3480 -155.6028 -8.8030 3.5134 -3.3274

Report data Creative Commons License
This HTML file Creative Commons License