GENERAL INFO

Title: 000032270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 N 4 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: -1037.44966254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4978 -0.7776 -2.8900 3.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3978 -129.0006 -150.9435 -6.0333 -10.3590 -5.1965

JOB |

Energies

Energy Value Units
SCF Done: -1037.44957430 Eh
Zero-point correction 0.524060 Eh
Thermal correction to Energy 0.551028 Eh
Thermal correction to Enthalpy 0.551972 Eh
Thermal correction to Gibbs Free Energy 0.461808 Eh
Sum of electronic and zero-point Energies -1036.925514 Eh
Sum of electronic and thermal Energies -1036.898546 Eh
Sum of electronic and thermal Enthalpies -1036.897602 Eh
Sum of electronic and thermal Free Energies -1036.987766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4435 -0.5000 -2.9595 3.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0500 -128.2050 -152.2627 -5.0152 -10.8857 -3.0526

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