GENERAL INFO

Title: 000053955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35046
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: -769.681759282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8083 -2.6219 0.1920 3.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8741 -115.3796 -105.5445 6.5266 2.5426 -2.1282

JOB |

Energies

Energy Value Units
SCF Done: -769.681548777 Eh
Zero-point correction 0.361213 Eh
Thermal correction to Energy 0.381988 Eh
Thermal correction to Enthalpy 0.382932 Eh
Thermal correction to Gibbs Free Energy 0.311405 Eh
Sum of electronic and zero-point Energies -769.320335 Eh
Sum of electronic and thermal Energies -769.299561 Eh
Sum of electronic and thermal Enthalpies -769.298617 Eh
Sum of electronic and thermal Free Energies -769.370144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0003 -2.4592 -0.3619 3.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8613 -114.6834 -105.5728 -6.7770 1.6902 1.0345

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