GENERAL INFO

Title: 000049407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 1
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: -1038.42685145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 0.2766 0.9746 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4965 -144.1661 -141.3306 -1.5491 -4.3166 -0.4325

JOB |

Energies

Energy Value Units
SCF Done: -1038.42683872 Eh
Zero-point correction 0.452825 Eh
Thermal correction to Energy 0.475293 Eh
Thermal correction to Enthalpy 0.476237 Eh
Thermal correction to Gibbs Free Energy 0.400725 Eh
Sum of electronic and zero-point Energies -1037.974014 Eh
Sum of electronic and thermal Energies -1037.951546 Eh
Sum of electronic and thermal Enthalpies -1037.950602 Eh
Sum of electronic and thermal Free Energies -1038.026114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3130 0.0871 0.9894 1.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7836 -144.3860 -141.3857 -1.3517 -4.4701 -1.0300

Report data Creative Commons License
This HTML file Creative Commons License