GENERAL INFO

Title: 000122403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 N 4 O 1
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: -650.661926134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7534 1.3809 -1.7476 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5902 -93.9031 -85.6379 11.0738 8.5596 -1.4424

JOB |

Energies

Energy Value Units
SCF Done: -650.661967573 Eh
Zero-point correction 0.339477 Eh
Thermal correction to Energy 0.358620 Eh
Thermal correction to Enthalpy 0.359564 Eh
Thermal correction to Gibbs Free Energy 0.289046 Eh
Sum of electronic and zero-point Energies -650.322491 Eh
Sum of electronic and thermal Energies -650.303348 Eh
Sum of electronic and thermal Enthalpies -650.302403 Eh
Sum of electronic and thermal Free Energies -650.372921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7533 1.2196 -1.8638 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5346 -94.1334 -85.6022 11.7672 7.4969 -0.6528

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