GENERAL INFO

Title: 000213562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N6
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: -837.228298513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2005 -0.5419 0.0607 0.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2262 -102.9577 -118.5003 -1.0028 -1.5656 0.2724

JOB |

Energies

Energy Value Units
SCF Done: -837.228276635 Eh
Zero-point correction 0.372704 Eh
Thermal correction to Energy 0.392551 Eh
Thermal correction to Enthalpy 0.393496 Eh
Thermal correction to Gibbs Free Energy 0.323027 Eh
Sum of electronic and zero-point Energies -836.855573 Eh
Sum of electronic and thermal Energies -836.835725 Eh
Sum of electronic and thermal Enthalpies -836.834781 Eh
Sum of electronic and thermal Free Energies -836.905249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1836 -0.5465 0.0716 0.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2969 -102.9418 -118.5095 -1.0672 -1.5413 0.0277

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