GENERAL INFO

Title: 000003792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 4
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: -1186.55211075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0245 -2.8270 -2.7746 4.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5711 -148.3655 -148.1810 2.9890 -7.7399 0.8751

JOB |

Energies

Energy Value Units
SCF Done: -1186.55211381 Eh
Zero-point correction 0.426396 Eh
Thermal correction to Energy 0.453615 Eh
Thermal correction to Enthalpy 0.454559 Eh
Thermal correction to Gibbs Free Energy 0.363997 Eh
Sum of electronic and zero-point Energies -1186.125717 Eh
Sum of electronic and thermal Energies -1186.098499 Eh
Sum of electronic and thermal Enthalpies -1186.097555 Eh
Sum of electronic and thermal Free Energies -1186.188117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2616 3.1783 -2.1378 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8532 -148.5489 -148.0586 0.4484 8.3392 -1.2938

Report data Creative Commons License
This HTML file Creative Commons License