GENERAL INFO

Title: 000048387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1058.30540930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6556 0.2699 1.0536 1.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1342 -140.0315 -144.0000 -2.0720 3.9344 3.1758

JOB |

Energies

Energy Value Units
SCF Done: -1058.30533989 Eh
Zero-point correction 0.439053 Eh
Thermal correction to Energy 0.461913 Eh
Thermal correction to Enthalpy 0.462857 Eh
Thermal correction to Gibbs Free Energy 0.383950 Eh
Sum of electronic and zero-point Energies -1057.866287 Eh
Sum of electronic and thermal Energies -1057.843427 Eh
Sum of electronic and thermal Enthalpies -1057.842483 Eh
Sum of electronic and thermal Free Energies -1057.921390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7058 -0.3256 -1.0037 1.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7697 -139.6231 -144.8861 1.9458 -3.9091 3.1411

Report data Creative Commons License
This HTML file Creative Commons License