GENERAL INFO

Title: 000215653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.652759663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5725 -0.6899 0.0035 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3068 -124.6175 -106.0671 -2.7993 0.0298 0.1656

JOB |

Energies

Energy Value Units
SCF Done: -805.652759809 Eh
Zero-point correction 0.346135 Eh
Thermal correction to Energy 0.362818 Eh
Thermal correction to Enthalpy 0.363762 Eh
Thermal correction to Gibbs Free Energy 0.301672 Eh
Sum of electronic and zero-point Energies -805.306624 Eh
Sum of electronic and thermal Energies -805.289942 Eh
Sum of electronic and thermal Enthalpies -805.288998 Eh
Sum of electronic and thermal Free Energies -805.351088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5723 -0.6906 0.0006 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2825 -124.6765 -106.0661 -2.8917 0.0172 0.0865

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