GENERAL INFO

Title: 000249140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N4
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: -690.918601388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2892 -2.0305 -1.1572 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4882 -88.5924 -96.3381 18.8685 4.4720 1.3146

JOB |

Energies

Energy Value Units
SCF Done: -690.918612486 Eh
Zero-point correction 0.373101 Eh
Thermal correction to Energy 0.393868 Eh
Thermal correction to Enthalpy 0.394812 Eh
Thermal correction to Gibbs Free Energy 0.319678 Eh
Sum of electronic and zero-point Energies -690.545511 Eh
Sum of electronic and thermal Energies -690.524745 Eh
Sum of electronic and thermal Enthalpies -690.523801 Eh
Sum of electronic and thermal Free Energies -690.598934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3119 -1.9956 1.1921 2.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7633 -89.2000 -96.3124 -18.9891 4.9477 -1.3283

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