GENERAL INFO

Title: 000209553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1279.88924899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1497 1.5169 0.4605 2.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0220 -161.3714 -155.2109 -1.0449 -5.5093 -4.0086

JOB |

Energies

Energy Value Units
SCF Done: -1279.88921858 Eh
Zero-point correction 0.449806 Eh
Thermal correction to Energy 0.477283 Eh
Thermal correction to Enthalpy 0.478227 Eh
Thermal correction to Gibbs Free Energy 0.388618 Eh
Sum of electronic and zero-point Energies -1279.439413 Eh
Sum of electronic and thermal Energies -1279.411936 Eh
Sum of electronic and thermal Enthalpies -1279.410992 Eh
Sum of electronic and thermal Free Energies -1279.500601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2995 -0.0902 -1.3557 2.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1294 -153.4158 -163.9427 -4.6660 2.8069 1.6954

Report data Creative Commons License
This HTML file Creative Commons License