GENERAL INFO

Title: 000017920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 3
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: -1134.62777211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1204 -0.1445 -0.3884 1.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3662 -151.4775 -152.4823 1.4443 4.7130 4.0012

JOB |

Energies

Energy Value Units
SCF Done: -1134.62773106 Eh
Zero-point correction 0.460162 Eh
Thermal correction to Energy 0.486807 Eh
Thermal correction to Enthalpy 0.487751 Eh
Thermal correction to Gibbs Free Energy 0.400443 Eh
Sum of electronic and zero-point Energies -1134.167569 Eh
Sum of electronic and thermal Energies -1134.140924 Eh
Sum of electronic and thermal Enthalpies -1134.139980 Eh
Sum of electronic and thermal Free Energies -1134.227288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1087 0.1392 -0.4235 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0760 -151.2513 -152.4083 1.4039 -4.9387 -3.9737

Report data Creative Commons License
This HTML file Creative Commons License