GENERAL INFO

Title: 000050993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -961.103654203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5546 0.1112 0.9420 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0213 -133.0153 -129.4875 8.2710 2.3949 -0.1699

JOB |

Energies

Energy Value Units
SCF Done: -961.103696370 Eh
Zero-point correction 0.417868 Eh
Thermal correction to Energy 0.439275 Eh
Thermal correction to Enthalpy 0.440219 Eh
Thermal correction to Gibbs Free Energy 0.363258 Eh
Sum of electronic and zero-point Energies -960.685828 Eh
Sum of electronic and thermal Energies -960.664422 Eh
Sum of electronic and thermal Enthalpies -960.663477 Eh
Sum of electronic and thermal Free Energies -960.740439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 -0.0869 -0.8695 1.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1309 -131.6059 -129.3190 -5.9722 1.4778 -0.2729

Report data Creative Commons License
This HTML file Creative Commons License