GENERAL INFO

Title: 000168058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -821.865846170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6407 -0.7238 2.4077 3.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2477 -87.0241 -109.3424 6.4339 -1.0191 -0.2150

JOB |

Energies

Energy Value Units
SCF Done: -821.865788539 Eh
Zero-point correction 0.342071 Eh
Thermal correction to Energy 0.363474 Eh
Thermal correction to Enthalpy 0.364418 Eh
Thermal correction to Gibbs Free Energy 0.289026 Eh
Sum of electronic and zero-point Energies -821.523718 Eh
Sum of electronic and thermal Energies -821.502315 Eh
Sum of electronic and thermal Enthalpies -821.501370 Eh
Sum of electronic and thermal Free Energies -821.576763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3921 0.0285 -2.6603 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0462 -89.1279 -107.8289 -5.0075 -1.8054 6.9171

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