GENERAL INFO

Title: 000058067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -882.898263827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1088 -1.6232 -1.6011 2.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3272 -115.1040 -123.5419 2.5244 -0.7703 -3.5893

JOB |

Energies

Energy Value Units
SCF Done: -882.898219560 Eh
Zero-point correction 0.374715 Eh
Thermal correction to Energy 0.395317 Eh
Thermal correction to Enthalpy 0.396262 Eh
Thermal correction to Gibbs Free Energy 0.320213 Eh
Sum of electronic and zero-point Energies -882.523505 Eh
Sum of electronic and thermal Energies -882.502902 Eh
Sum of electronic and thermal Enthalpies -882.501958 Eh
Sum of electronic and thermal Free Energies -882.578007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 1.7259 -1.4845 2.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1567 -115.5447 -123.0804 1.8623 1.1123 3.9912

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