GENERAL INFO

Title: 000200973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 1 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1171.12877604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8665 -3.9773 -3.0757 12.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7222 -133.8058 -131.9562 5.2552 3.9237 3.9460

JOB |

Energies

Energy Value Units
SCF Done: -1171.12881588 Eh
Zero-point correction 0.468666 Eh
Thermal correction to Energy 0.495687 Eh
Thermal correction to Enthalpy 0.496631 Eh
Thermal correction to Gibbs Free Energy 0.409969 Eh
Sum of electronic and zero-point Energies -1170.660150 Eh
Sum of electronic and thermal Energies -1170.633129 Eh
Sum of electronic and thermal Enthalpies -1170.632185 Eh
Sum of electronic and thermal Free Energies -1170.718847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3364 3.4152 -1.3694 11.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1639 -129.2557 -136.0662 4.6733 -7.0871 -2.3334

Report data Creative Commons License
This HTML file Creative Commons License