GENERAL INFO

Title: 000198792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1294.79569415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3949 -3.1096 -0.3198 7.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8566 -155.2462 -167.9930 17.0249 -2.1454 -0.2455

JOB |

Energies

Energy Value Units
SCF Done: -1294.79571383 Eh
Zero-point correction 0.414667 Eh
Thermal correction to Energy 0.442227 Eh
Thermal correction to Enthalpy 0.443171 Eh
Thermal correction to Gibbs Free Energy 0.354666 Eh
Sum of electronic and zero-point Energies -1294.381046 Eh
Sum of electronic and thermal Energies -1294.353487 Eh
Sum of electronic and thermal Enthalpies -1294.352543 Eh
Sum of electronic and thermal Free Energies -1294.441047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3973 -3.0781 0.5197 7.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1898 -155.3089 -168.0169 -17.2756 -1.3186 -0.4601

Report data Creative Commons License
This HTML file Creative Commons License