GENERAL INFO

Title: 000209500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1255.06679380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8274 -3.4117 -0.2432 3.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2692 -159.4700 -163.1814 8.5273 -2.1676 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -1255.06678390 Eh
Zero-point correction 0.443812 Eh
Thermal correction to Energy 0.469884 Eh
Thermal correction to Enthalpy 0.470828 Eh
Thermal correction to Gibbs Free Energy 0.383410 Eh
Sum of electronic and zero-point Energies -1254.622971 Eh
Sum of electronic and thermal Energies -1254.596900 Eh
Sum of electronic and thermal Enthalpies -1254.595955 Eh
Sum of electronic and thermal Free Energies -1254.683374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8139 -3.4212 -0.2098 3.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0023 -159.7053 -163.2338 8.5457 -2.4703 0.2305

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