GENERAL INFO

Title: 000213596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N6
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: -915.730910803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1970 -0.5222 -0.0967 0.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8392 -117.2665 -129.9743 -0.6490 -2.7558 3.2714

JOB |

Energies

Energy Value Units
SCF Done: -915.730891480 Eh
Zero-point correction 0.428616 Eh
Thermal correction to Energy 0.451280 Eh
Thermal correction to Enthalpy 0.452224 Eh
Thermal correction to Gibbs Free Energy 0.375184 Eh
Sum of electronic and zero-point Energies -915.302275 Eh
Sum of electronic and thermal Energies -915.279612 Eh
Sum of electronic and thermal Enthalpies -915.278668 Eh
Sum of electronic and thermal Free Energies -915.355707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1788 0.5291 0.0954 0.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9163 -117.2585 -129.9712 0.7137 2.7371 3.3040

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