GENERAL INFO

Title: 000224871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N4O2
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: -1150.45844202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -3.9344 -0.0003 3.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5126 -164.4153 -154.1155 0.0034 -17.6265 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1150.45844030 Eh
Zero-point correction 0.518026 Eh
Thermal correction to Energy 0.548245 Eh
Thermal correction to Enthalpy 0.549189 Eh
Thermal correction to Gibbs Free Energy 0.450312 Eh
Sum of electronic and zero-point Energies -1149.940415 Eh
Sum of electronic and thermal Energies -1149.910195 Eh
Sum of electronic and thermal Enthalpies -1149.909251 Eh
Sum of electronic and thermal Free Energies -1150.008128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.9344 -0.0002 3.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8602 -165.3571 -153.7680 0.0026 17.6681 0.0009

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