GENERAL INFO

Title: 000051543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 5 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1201.28299760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9263 0.8670 -0.1149 13.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
73.6531 -138.0783 -141.4367 4.7656 -1.1861 20.2511

JOB |

Energies

Energy Value Units
SCF Done: -1201.28299504 Eh
Zero-point correction 0.456036 Eh
Thermal correction to Energy 0.484829 Eh
Thermal correction to Enthalpy 0.485773 Eh
Thermal correction to Gibbs Free Energy 0.394454 Eh
Sum of electronic and zero-point Energies -1200.826959 Eh
Sum of electronic and thermal Energies -1200.798166 Eh
Sum of electronic and thermal Enthalpies -1200.797222 Eh
Sum of electronic and thermal Free Energies -1200.888541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6372 -0.8625 0.9131 13.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
71.9722 -119.6270 -159.6984 -2.7647 2.9747 3.3425

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