GENERAL INFO

Title: 000261595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N6
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: -951.344729293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0019 -2.3821 2.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7032 -128.8661 -128.5110 -0.4402 0.0074 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -951.344721943 Eh
Zero-point correction 0.385117 Eh
Thermal correction to Energy 0.406864 Eh
Thermal correction to Enthalpy 0.407808 Eh
Thermal correction to Gibbs Free Energy 0.331933 Eh
Sum of electronic and zero-point Energies -950.959604 Eh
Sum of electronic and thermal Energies -950.937858 Eh
Sum of electronic and thermal Enthalpies -950.936914 Eh
Sum of electronic and thermal Free Energies -951.012789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0008 2.3816 2.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1923 -128.3666 -128.7073 -2.4512 0.0016 -0.0006

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