GENERAL INFO

Title: 000182269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115025
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: -842.733699414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2530 1.1758 0.5982 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4641 -111.4964 -116.5078 -6.7616 -0.6285 -3.0476

JOB |

Energies

Energy Value Units
SCF Done: -842.733604148 Eh
Zero-point correction 0.338090 Eh
Thermal correction to Energy 0.358692 Eh
Thermal correction to Enthalpy 0.359636 Eh
Thermal correction to Gibbs Free Energy 0.286772 Eh
Sum of electronic and zero-point Energies -842.395514 Eh
Sum of electronic and thermal Energies -842.374912 Eh
Sum of electronic and thermal Enthalpies -842.373968 Eh
Sum of electronic and thermal Free Energies -842.446832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2858 0.9926 -0.8585 1.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9848 -110.8646 -117.6827 6.4910 -2.2182 1.6922

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