GENERAL INFO

Title: 000108396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1111.65115121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8932 -1.5737 -0.6403 4.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7096 -138.7042 -136.8881 13.3922 -23.5571 5.7017

JOB |

Energies

Energy Value Units
SCF Done: -1111.65119127 Eh
Zero-point correction 0.437164 Eh
Thermal correction to Energy 0.463609 Eh
Thermal correction to Enthalpy 0.464553 Eh
Thermal correction to Gibbs Free Energy 0.378280 Eh
Sum of electronic and zero-point Energies -1111.214028 Eh
Sum of electronic and thermal Energies -1111.187583 Eh
Sum of electronic and thermal Enthalpies -1111.186639 Eh
Sum of electronic and thermal Free Energies -1111.272912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8703 -1.4892 -0.9249 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3570 -142.3611 -134.9602 19.4031 -20.3676 5.7086

Report data Creative Commons License
This HTML file Creative Commons License