GENERAL INFO

Title: 000288748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183906
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: -805.505748202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2398 1.7879 0.0019 2.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5662 -100.7082 -108.7884 -13.1959 -0.0142 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -805.505761159 Eh
Zero-point correction 0.339244 Eh
Thermal correction to Energy 0.357967 Eh
Thermal correction to Enthalpy 0.358911 Eh
Thermal correction to Gibbs Free Energy 0.292966 Eh
Sum of electronic and zero-point Energies -805.166517 Eh
Sum of electronic and thermal Energies -805.147794 Eh
Sum of electronic and thermal Enthalpies -805.146850 Eh
Sum of electronic and thermal Free Energies -805.212795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2788 1.7602 -0.0008 2.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8666 -101.4627 -108.7882 -13.1124 0.0055 -0.0018

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