GENERAL INFO

Title: 000171204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -820.662248879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7504 -1.2095 -4.5672 5.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2046 -100.6951 -102.1279 -1.2694 -1.8971 -2.9127

JOB |

Energies

Energy Value Units
SCF Done: -820.662219030 Eh
Zero-point correction 0.322901 Eh
Thermal correction to Energy 0.342264 Eh
Thermal correction to Enthalpy 0.343208 Eh
Thermal correction to Gibbs Free Energy 0.273341 Eh
Sum of electronic and zero-point Energies -820.339318 Eh
Sum of electronic and thermal Energies -820.319955 Eh
Sum of electronic and thermal Enthalpies -820.319011 Eh
Sum of electronic and thermal Free Energies -820.388878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4671 -1.7207 4.5655 5.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6058 -101.2741 -101.6581 0.8978 -0.9850 3.0174

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