GENERAL INFO

Title: 000158168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1225.78363861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0427 -0.8632 1.0503 5.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1354 -155.3980 -163.1322 -16.8643 -3.0012 4.5619

JOB |

Energies

Energy Value Units
SCF Done: -1225.78354344 Eh
Zero-point correction 0.455676 Eh
Thermal correction to Energy 0.482666 Eh
Thermal correction to Enthalpy 0.483610 Eh
Thermal correction to Gibbs Free Energy 0.397138 Eh
Sum of electronic and zero-point Energies -1225.327868 Eh
Sum of electronic and thermal Energies -1225.300878 Eh
Sum of electronic and thermal Enthalpies -1225.299934 Eh
Sum of electronic and thermal Free Energies -1225.386405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0230 -0.7528 1.2190 5.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4448 -153.1291 -164.9639 -18.2439 -0.1115 2.7327

Report data Creative Commons License
This HTML file Creative Commons License