GENERAL INFO

Title: 000202045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.31454520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2290 -0.5926 1.9722 2.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2142 -139.4674 -136.8025 8.9268 5.8320 0.4227

JOB |

Energies

Energy Value Units
SCF Done: -1036.31449706 Eh
Zero-point correction 0.419703 Eh
Thermal correction to Energy 0.444008 Eh
Thermal correction to Enthalpy 0.444952 Eh
Thermal correction to Gibbs Free Energy 0.359910 Eh
Sum of electronic and zero-point Energies -1035.894794 Eh
Sum of electronic and thermal Energies -1035.870490 Eh
Sum of electronic and thermal Enthalpies -1035.869545 Eh
Sum of electronic and thermal Free Energies -1035.954587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 -0.4210 -1.9931 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5912 -141.7240 -136.3178 -8.1342 5.7539 -0.5634

Report data Creative Commons License
This HTML file Creative Commons License