GENERAL INFO

Title: 000034530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -858.693362942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7208 -2.8815 -0.0040 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0251 -113.1836 -106.2880 1.6750 0.0073 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -858.693355266 Eh
Zero-point correction 0.324627 Eh
Thermal correction to Energy 0.345448 Eh
Thermal correction to Enthalpy 0.346393 Eh
Thermal correction to Gibbs Free Energy 0.272430 Eh
Sum of electronic and zero-point Energies -858.368728 Eh
Sum of electronic and thermal Energies -858.347907 Eh
Sum of electronic and thermal Enthalpies -858.346963 Eh
Sum of electronic and thermal Free Energies -858.420925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6698 2.9291 0.0030 3.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2988 -113.6410 -106.2880 -1.5414 -0.0046 0.0139

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