GENERAL INFO

Title: 000224730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N4O2
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: -1148.08398448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6874 0.9667 1.8645 2.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0842 -150.3767 -148.0283 -8.0614 3.2850 6.9619

JOB |

Energies

Energy Value Units
SCF Done: -1148.08390839 Eh
Zero-point correction 0.473943 Eh
Thermal correction to Energy 0.500881 Eh
Thermal correction to Enthalpy 0.501825 Eh
Thermal correction to Gibbs Free Energy 0.414091 Eh
Sum of electronic and zero-point Energies -1147.609965 Eh
Sum of electronic and thermal Energies -1147.583027 Eh
Sum of electronic and thermal Enthalpies -1147.582083 Eh
Sum of electronic and thermal Free Energies -1147.669817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 1.7747 1.1233 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9072 -143.7275 -154.7864 -5.8110 6.2756 4.7237

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