GENERAL INFO

Title: 000036190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 2
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: -712.183685788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6251 -1.1718 2.5809 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5665 -92.5599 -101.2561 -0.3331 -3.6578 -3.6945

JOB |

Energies

Energy Value Units
SCF Done: -712.183706429 Eh
Zero-point correction 0.316447 Eh
Thermal correction to Energy 0.334375 Eh
Thermal correction to Enthalpy 0.335319 Eh
Thermal correction to Gibbs Free Energy 0.269125 Eh
Sum of electronic and zero-point Energies -711.867260 Eh
Sum of electronic and thermal Energies -711.849331 Eh
Sum of electronic and thermal Enthalpies -711.848387 Eh
Sum of electronic and thermal Free Energies -711.914582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9825 -2.4319 0.3359 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3941 -93.2301 -98.5795 3.3885 -3.6439 4.3216

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