GENERAL INFO

Title: 000233226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.639162067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2227 0.1481 -1.6011 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2385 -105.5939 -112.6493 2.5236 -1.2863 0.4995

JOB |

Energies

Energy Value Units
SCF Done: -769.639091921 Eh
Zero-point correction 0.363877 Eh
Thermal correction to Energy 0.382683 Eh
Thermal correction to Enthalpy 0.383628 Eh
Thermal correction to Gibbs Free Energy 0.316976 Eh
Sum of electronic and zero-point Energies -769.275215 Eh
Sum of electronic and thermal Energies -769.256408 Eh
Sum of electronic and thermal Enthalpies -769.255464 Eh
Sum of electronic and thermal Free Energies -769.322116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2511 -0.2810 -1.5428 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9547 -105.6984 -112.5938 2.5547 1.5070 -0.9390

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