GENERAL INFO

Title: 000049102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 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: -900.097645084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7063 0.1577 -1.4436 4.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5896 -113.4415 -123.5391 -6.1705 -3.0170 3.1913

JOB |

Energies

Energy Value Units
SCF Done: -900.097661598 Eh
Zero-point correction 0.381292 Eh
Thermal correction to Energy 0.403972 Eh
Thermal correction to Enthalpy 0.404916 Eh
Thermal correction to Gibbs Free Energy 0.328632 Eh
Sum of electronic and zero-point Energies -899.716370 Eh
Sum of electronic and thermal Energies -899.693690 Eh
Sum of electronic and thermal Enthalpies -899.692745 Eh
Sum of electronic and thermal Free Energies -899.769030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4370 0.8837 1.9457 4.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0770 -111.8355 -123.7201 6.0724 0.6740 -1.2045

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