GENERAL INFO

Title: 000043619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1224.67099377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3806 -4.9048 0.9953 6.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2654 -152.4343 -163.1357 0.5872 -3.4482 4.1908

JOB |

Energies

Energy Value Units
SCF Done: -1224.67098315 Eh
Zero-point correction 0.433304 Eh
Thermal correction to Energy 0.460278 Eh
Thermal correction to Enthalpy 0.461222 Eh
Thermal correction to Gibbs Free Energy 0.371577 Eh
Sum of electronic and zero-point Energies -1224.237679 Eh
Sum of electronic and thermal Energies -1224.210706 Eh
Sum of electronic and thermal Enthalpies -1224.209761 Eh
Sum of electronic and thermal Free Energies -1224.299406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2941 -5.0429 -0.4302 6.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0035 -154.4298 -162.4498 -1.5179 -2.8238 -5.1928

Report data Creative Commons License
This HTML file Creative Commons License