GENERAL INFO

Title: 000116879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 N 4 O 3
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: -800.922767702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 -1.5228 -1.7109 2.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9384 -89.7491 -100.8655 -6.0674 -11.6795 -2.6313

JOB |

Energies

Energy Value Units
SCF Done: -800.922827497 Eh
Zero-point correction 0.346953 Eh
Thermal correction to Energy 0.369050 Eh
Thermal correction to Enthalpy 0.369994 Eh
Thermal correction to Gibbs Free Energy 0.290470 Eh
Sum of electronic and zero-point Energies -800.575874 Eh
Sum of electronic and thermal Energies -800.553778 Eh
Sum of electronic and thermal Enthalpies -800.552834 Eh
Sum of electronic and thermal Free Energies -800.632358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7924 -0.4706 1.4463 2.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6207 -82.4229 -100.2025 -8.0860 -4.2350 -10.5910

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