GENERAL INFO

Title: 000058452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35351
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: -844.828466880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7995 1.5959 -2.4947 3.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1765 -116.2299 -116.4913 3.0050 -6.5710 5.6031

JOB |

Energies

Energy Value Units
SCF Done: -844.828469788 Eh
Zero-point correction 0.368343 Eh
Thermal correction to Energy 0.389508 Eh
Thermal correction to Enthalpy 0.390452 Eh
Thermal correction to Gibbs Free Energy 0.312599 Eh
Sum of electronic and zero-point Energies -844.460127 Eh
Sum of electronic and thermal Energies -844.438962 Eh
Sum of electronic and thermal Enthalpies -844.438018 Eh
Sum of electronic and thermal Free Energies -844.515871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 1.7176 2.3957 3.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4474 -116.9957 -115.9570 -2.5034 -5.4997 -5.7383

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