GENERAL INFO

Title: 000026877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1372.26716843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2823 0.9131 3.2914 3.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0890 -188.1755 -159.2671 2.7587 4.3692 -10.4080

JOB |

Energies

Energy Value Units
SCF Done: -1372.26707202 Eh
Zero-point correction 0.464284 Eh
Thermal correction to Energy 0.494173 Eh
Thermal correction to Enthalpy 0.495117 Eh
Thermal correction to Gibbs Free Energy 0.399611 Eh
Sum of electronic and zero-point Energies -1371.802788 Eh
Sum of electronic and thermal Energies -1371.772899 Eh
Sum of electronic and thermal Enthalpies -1371.771955 Eh
Sum of electronic and thermal Free Energies -1371.867461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0429 -2.2561 2.5806 3.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5414 -158.4074 -190.0552 -2.0804 1.6646 -8.6923

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