GENERAL INFO

Title: 000017750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: -806.683204286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 0.0202 -5.9091 5.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9975 -116.5969 -110.6454 -25.8833 -0.1259 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -806.683192587 Eh
Zero-point correction 0.359323 Eh
Thermal correction to Energy 0.380583 Eh
Thermal correction to Enthalpy 0.381527 Eh
Thermal correction to Gibbs Free Energy 0.302698 Eh
Sum of electronic and zero-point Energies -806.323869 Eh
Sum of electronic and thermal Energies -806.302610 Eh
Sum of electronic and thermal Enthalpies -806.301665 Eh
Sum of electronic and thermal Free Energies -806.380495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 5.9052 -0.2153 5.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2162 -109.1523 -116.3695 -0.9067 -25.9793 -0.2518

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