GENERAL INFO

Title: 000252460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N4
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: -727.794027005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1638 0.1264 -0.2734 2.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7701 -100.0840 -106.9104 -1.0797 -4.4031 -0.2455

JOB |

Energies

Energy Value Units
SCF Done: -727.793871116 Eh
Zero-point correction 0.362702 Eh
Thermal correction to Energy 0.379111 Eh
Thermal correction to Enthalpy 0.380055 Eh
Thermal correction to Gibbs Free Energy 0.318838 Eh
Sum of electronic and zero-point Energies -727.431169 Eh
Sum of electronic and thermal Energies -727.414760 Eh
Sum of electronic and thermal Enthalpies -727.413816 Eh
Sum of electronic and thermal Free Energies -727.475033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1654 0.1313 -0.2624 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7551 -100.0722 -106.9151 -0.8999 -4.4483 0.2899

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