GENERAL INFO

Title: 000258320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.783163159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6307 1.9840 1.3877 2.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3050 -113.5153 -111.6087 -10.3325 -9.5204 -4.7946

JOB |

Energies

Energy Value Units
SCF Done: -844.783165911 Eh
Zero-point correction 0.368773 Eh
Thermal correction to Energy 0.389003 Eh
Thermal correction to Enthalpy 0.389947 Eh
Thermal correction to Gibbs Free Energy 0.316650 Eh
Sum of electronic and zero-point Energies -844.414393 Eh
Sum of electronic and thermal Energies -844.394163 Eh
Sum of electronic and thermal Enthalpies -844.393219 Eh
Sum of electronic and thermal Free Energies -844.466516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6977 1.3622 1.9800 2.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8311 -110.3563 -115.3083 -6.2166 -12.1595 -4.5396

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