GENERAL INFO

Title: 000257389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O3
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: -858.756603636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 -1.8443 0.3781 2.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6170 -116.9734 -116.0537 0.1079 -2.8814 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -858.756615219 Eh
Zero-point correction 0.327611 Eh
Thermal correction to Energy 0.347812 Eh
Thermal correction to Enthalpy 0.348757 Eh
Thermal correction to Gibbs Free Energy 0.276589 Eh
Sum of electronic and zero-point Energies -858.429004 Eh
Sum of electronic and thermal Energies -858.408803 Eh
Sum of electronic and thermal Enthalpies -858.407859 Eh
Sum of electronic and thermal Free Energies -858.480026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1364 -1.8698 0.3550 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6102 -117.3657 -116.2024 0.1330 -2.5713 -0.0265

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