GENERAL INFO

Title: 000236446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N3O3
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: -862.190422083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8692 -1.2654 -4.2284 4.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3136 -111.5017 -110.9035 6.2689 -0.6072 1.6092

JOB |

Energies

Energy Value Units
SCF Done: -862.190385248 Eh
Zero-point correction 0.393743 Eh
Thermal correction to Energy 0.415652 Eh
Thermal correction to Enthalpy 0.416597 Eh
Thermal correction to Gibbs Free Energy 0.339530 Eh
Sum of electronic and zero-point Energies -861.796643 Eh
Sum of electronic and thermal Energies -861.774733 Eh
Sum of electronic and thermal Enthalpies -861.773789 Eh
Sum of electronic and thermal Free Energies -861.850855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9453 -1.6362 4.0827 4.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6178 -110.8237 -110.9889 -5.9756 -1.2292 -1.8411

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