GENERAL INFO

Title: 000045252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1059.74998931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5201 1.8099 1.1666 2.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2500 -149.2558 -146.5078 1.1776 -10.7166 -4.3232

JOB |

Energies

Energy Value Units
SCF Done: -1059.74989709 Eh
Zero-point correction 0.474158 Eh
Thermal correction to Energy 0.499007 Eh
Thermal correction to Enthalpy 0.499951 Eh
Thermal correction to Gibbs Free Energy 0.416124 Eh
Sum of electronic and zero-point Energies -1059.275739 Eh
Sum of electronic and thermal Energies -1059.250890 Eh
Sum of electronic and thermal Enthalpies -1059.249946 Eh
Sum of electronic and thermal Free Energies -1059.333774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5164 1.5724 -1.4748 2.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7507 -147.2107 -148.1551 -3.9493 -10.9535 4.8680

Report data Creative Commons License
This HTML file Creative Commons License