GENERAL INFO

Title: 000210894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N6
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: -875.249685719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1180 0.3519 0.3456 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7380 -109.0807 -118.0873 2.5035 -2.4439 6.7168

JOB |

Energies

Energy Value Units
SCF Done: -875.249505446 Eh
Zero-point correction 0.380530 Eh
Thermal correction to Energy 0.399280 Eh
Thermal correction to Enthalpy 0.400225 Eh
Thermal correction to Gibbs Free Energy 0.331569 Eh
Sum of electronic and zero-point Energies -874.868975 Eh
Sum of electronic and thermal Energies -874.850225 Eh
Sum of electronic and thermal Enthalpies -874.849281 Eh
Sum of electronic and thermal Free Energies -874.917936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0370 0.7171 0.2496 2.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5354 -105.8467 -121.4049 1.3942 -3.0704 1.8078

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