GENERAL INFO

Title: 000060323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 4 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: -1411.25617440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4666 -1.5350 -4.7399 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7356 -176.3106 -158.7255 -5.0591 7.2174 -7.9447

JOB |

Energies

Energy Value Units
SCF Done: -1411.25609577 Eh
Zero-point correction 0.478227 Eh
Thermal correction to Energy 0.508689 Eh
Thermal correction to Enthalpy 0.509633 Eh
Thermal correction to Gibbs Free Energy 0.411157 Eh
Sum of electronic and zero-point Energies -1410.777868 Eh
Sum of electronic and thermal Energies -1410.747407 Eh
Sum of electronic and thermal Enthalpies -1410.746463 Eh
Sum of electronic and thermal Free Energies -1410.844939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1778 1.0397 -4.8915 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1947 -175.1601 -162.5183 -4.8603 -5.0916 7.9439

Report data Creative Commons License
This HTML file Creative Commons License