GENERAL INFO

Title: 000055845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36890
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: -858.639217202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7338 -8.9422 2.5841 9.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9252 -112.0625 -111.2998 -1.3300 -8.1818 5.8337

JOB |

Energies

Energy Value Units
SCF Done: -858.639241862 Eh
Zero-point correction 0.323541 Eh
Thermal correction to Energy 0.344247 Eh
Thermal correction to Enthalpy 0.345191 Eh
Thermal correction to Gibbs Free Energy 0.272394 Eh
Sum of electronic and zero-point Energies -858.315701 Eh
Sum of electronic and thermal Energies -858.294995 Eh
Sum of electronic and thermal Enthalpies -858.294051 Eh
Sum of electronic and thermal Free Energies -858.366848 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2697 9.6136 0.2939 9.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2586 -116.4863 -109.9821 3.8480 7.6242 -3.1047

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