GENERAL INFO

Title: 000048434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -842.737365251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1807 0.1648 -1.3113 1.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5103 -110.2624 -114.0770 1.6998 3.7142 6.0157

JOB |

Energies

Energy Value Units
SCF Done: -842.737406555 Eh
Zero-point correction 0.338172 Eh
Thermal correction to Energy 0.358499 Eh
Thermal correction to Enthalpy 0.359444 Eh
Thermal correction to Gibbs Free Energy 0.288330 Eh
Sum of electronic and zero-point Energies -842.399235 Eh
Sum of electronic and thermal Energies -842.378907 Eh
Sum of electronic and thermal Enthalpies -842.377963 Eh
Sum of electronic and thermal Free Energies -842.449077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 -0.2485 -1.2986 1.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5776 -107.0137 -117.3401 2.6650 2.9959 3.8027

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