GENERAL INFO

Title: 000117689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 4
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: -612.401440566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3042 0.1115 -0.7359 4.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5892 -83.5124 -88.1849 -11.7928 -1.0645 -5.7089

JOB |

Energies

Energy Value Units
SCF Done: -612.401400459 Eh
Zero-point correction 0.316754 Eh
Thermal correction to Energy 0.335278 Eh
Thermal correction to Enthalpy 0.336222 Eh
Thermal correction to Gibbs Free Energy 0.267730 Eh
Sum of electronic and zero-point Energies -612.084646 Eh
Sum of electronic and thermal Energies -612.066122 Eh
Sum of electronic and thermal Enthalpies -612.065178 Eh
Sum of electronic and thermal Free Energies -612.133670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2261 0.7458 -0.8114 4.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6149 -80.0971 -88.1276 -11.5454 -1.8001 -5.7482

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