GENERAL INFO

Title: 000251793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154751
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: -727.710148424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9464 1.1924 2.4257 5.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5830 -142.3096 -105.2317 9.8467 -4.8499 -5.0126

JOB |

Energies

Energy Value Units
SCF Done: -727.710179566 Eh
Zero-point correction 0.354720 Eh
Thermal correction to Energy 0.375707 Eh
Thermal correction to Enthalpy 0.376651 Eh
Thermal correction to Gibbs Free Energy 0.301315 Eh
Sum of electronic and zero-point Energies -727.355460 Eh
Sum of electronic and thermal Energies -727.334473 Eh
Sum of electronic and thermal Enthalpies -727.333528 Eh
Sum of electronic and thermal Free Energies -727.408865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7293 -2.0075 2.3189 5.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6567 -140.9174 -104.7539 10.8533 6.6161 1.1582

Report data Creative Commons License
This HTML file Creative Commons License