GENERAL INFO

Title: 000002472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 5 O 3
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: -1238.05857740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7349 4.9862 -6.0747 8.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5757 -152.4316 -155.9572 -11.4831 -15.6072 -0.7575

JOB |

Energies

Energy Value Units
SCF Done: -1238.05858026 Eh
Zero-point correction 0.445624 Eh
Thermal correction to Energy 0.472184 Eh
Thermal correction to Enthalpy 0.473129 Eh
Thermal correction to Gibbs Free Energy 0.388371 Eh
Sum of electronic and zero-point Energies -1237.612956 Eh
Sum of electronic and thermal Energies -1237.586396 Eh
Sum of electronic and thermal Enthalpies -1237.585452 Eh
Sum of electronic and thermal Free Energies -1237.670210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5895 -5.0338 6.0752 8.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3785 -152.1437 -156.2244 10.5611 16.4485 -0.8944

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