GENERAL INFO

Title: 000284631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4
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: -725.380024992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5592 -4.5724 0.6730 7.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8149 -106.6407 -99.5657 13.3909 -2.1840 0.8019

JOB |

Energies

Energy Value Units
SCF Done: -725.379955528 Eh
Zero-point correction 0.319131 Eh
Thermal correction to Energy 0.333141 Eh
Thermal correction to Enthalpy 0.334085 Eh
Thermal correction to Gibbs Free Energy 0.278707 Eh
Sum of electronic and zero-point Energies -725.060824 Eh
Sum of electronic and thermal Energies -725.046814 Eh
Sum of electronic and thermal Enthalpies -725.045870 Eh
Sum of electronic and thermal Free Energies -725.101248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2268 4.9902 -0.1891 7.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3026 -109.4548 -99.4621 -14.7939 0.5979 -0.0560

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