GENERAL INFO

Title: 000281038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N4
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: -879.963143909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2006 1.0685 3.0651 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9447 -123.3295 -133.3962 -0.4949 -1.2757 -4.2842

JOB |

Energies

Energy Value Units
SCF Done: -879.963205722 Eh
Zero-point correction 0.386335 Eh
Thermal correction to Energy 0.404458 Eh
Thermal correction to Enthalpy 0.405402 Eh
Thermal correction to Gibbs Free Energy 0.340584 Eh
Sum of electronic and zero-point Energies -879.576871 Eh
Sum of electronic and thermal Energies -879.558748 Eh
Sum of electronic and thermal Enthalpies -879.557804 Eh
Sum of electronic and thermal Free Energies -879.622621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2528 -0.3377 -3.1913 3.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4172 -123.0270 -133.1430 -1.7137 0.0971 -4.7594

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