GENERAL INFO

Title: 000264820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N3O2
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: -745.377159097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9524 -3.5488 -0.7115 5.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2008 -97.5885 -96.5767 17.0207 0.5083 -3.0662

JOB |

Energies

Energy Value Units
SCF Done: -745.377164106 Eh
Zero-point correction 0.316265 Eh
Thermal correction to Energy 0.333016 Eh
Thermal correction to Enthalpy 0.333960 Eh
Thermal correction to Gibbs Free Energy 0.272802 Eh
Sum of electronic and zero-point Energies -745.060899 Eh
Sum of electronic and thermal Energies -745.044148 Eh
Sum of electronic and thermal Enthalpies -745.043204 Eh
Sum of electronic and thermal Free Energies -745.104363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8245 3.7006 -0.6346 5.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3019 -99.5315 -96.5565 17.8086 -0.2780 2.5293

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