GENERAL INFO

Title: 000014739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 4 O 1
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: -957.532850724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1122 3.9208 -0.7825 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9875 -131.4101 -136.1667 23.6585 -3.9165 -4.9851

JOB |

Energies

Energy Value Units
SCF Done: -957.532793532 Eh
Zero-point correction 0.431438 Eh
Thermal correction to Energy 0.454869 Eh
Thermal correction to Enthalpy 0.455813 Eh
Thermal correction to Gibbs Free Energy 0.375403 Eh
Sum of electronic and zero-point Energies -957.101355 Eh
Sum of electronic and thermal Energies -957.077924 Eh
Sum of electronic and thermal Enthalpies -957.076980 Eh
Sum of electronic and thermal Free Energies -957.157391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1212 -3.8823 -0.9251 5.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1709 -128.1910 -139.2743 -23.9439 -5.6707 -1.9752

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