GENERAL INFO

Title: 000050749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -844.850780700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4004 -2.0827 -1.2137 4.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5741 -117.6976 -113.3407 10.3547 4.5116 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -844.850794988 Eh
Zero-point correction 0.367433 Eh
Thermal correction to Energy 0.388937 Eh
Thermal correction to Enthalpy 0.389881 Eh
Thermal correction to Gibbs Free Energy 0.314420 Eh
Sum of electronic and zero-point Energies -844.483362 Eh
Sum of electronic and thermal Energies -844.461858 Eh
Sum of electronic and thermal Enthalpies -844.460914 Eh
Sum of electronic and thermal Free Energies -844.536375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3809 -0.2864 2.4213 4.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8006 -114.5593 -116.6938 -3.1810 11.4256 1.8345

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