GENERAL INFO

Title: 000106008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 5
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: -1369.88408718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 5.5186 -1.5543 5.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1286 -151.3775 -169.3868 6.6061 -3.5232 1.9695

JOB |

Energies

Energy Value Units
SCF Done: -1369.88408852 Eh
Zero-point correction 0.417347 Eh
Thermal correction to Energy 0.446938 Eh
Thermal correction to Enthalpy 0.447883 Eh
Thermal correction to Gibbs Free Energy 0.352833 Eh
Sum of electronic and zero-point Energies -1369.466741 Eh
Sum of electronic and thermal Energies -1369.437150 Eh
Sum of electronic and thermal Enthalpies -1369.436206 Eh
Sum of electronic and thermal Free Energies -1369.531255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0323 5.6792 0.8270 5.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4956 -152.1665 -168.5740 -5.5849 -1.0186 -4.0030

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