GENERAL INFO

Title: 000103374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 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: -672.031965016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2868 0.0936 2.9059 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6642 -83.3611 -85.9188 0.0427 4.9756 -0.2572

JOB |

Energies

Energy Value Units
SCF Done: -672.031951926 Eh
Zero-point correction 0.280667 Eh
Thermal correction to Energy 0.296503 Eh
Thermal correction to Enthalpy 0.297447 Eh
Thermal correction to Gibbs Free Energy 0.238789 Eh
Sum of electronic and zero-point Energies -671.751285 Eh
Sum of electronic and thermal Energies -671.735449 Eh
Sum of electronic and thermal Enthalpies -671.734505 Eh
Sum of electronic and thermal Free Energies -671.793163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3198 0.0294 -2.8922 3.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4198 -83.3492 -86.0738 0.0347 5.1304 0.1011

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