GENERAL INFO

Title: 000053936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 1
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: -769.675287961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2400 -2.7804 0.6834 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1960 -111.4595 -103.5838 5.1686 0.4601 1.2392

JOB |

Energies

Energy Value Units
SCF Done: -769.675255940 Eh
Zero-point correction 0.361079 Eh
Thermal correction to Energy 0.381946 Eh
Thermal correction to Enthalpy 0.382890 Eh
Thermal correction to Gibbs Free Energy 0.308309 Eh
Sum of electronic and zero-point Energies -769.314177 Eh
Sum of electronic and thermal Energies -769.293310 Eh
Sum of electronic and thermal Enthalpies -769.292366 Eh
Sum of electronic and thermal Free Energies -769.366947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3104 -2.4373 1.3390 4.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7386 -110.0419 -104.8642 4.8885 -0.9369 3.0808

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