GENERAL INFO

Title: 000120927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -882.863018048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4011 0.4817 1.3502 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4012 -110.8736 -126.2093 2.6333 0.6780 -0.5201

JOB |

Energies

Energy Value Units
SCF Done: -882.862948559 Eh
Zero-point correction 0.372754 Eh
Thermal correction to Energy 0.393825 Eh
Thermal correction to Enthalpy 0.394769 Eh
Thermal correction to Gibbs Free Energy 0.321562 Eh
Sum of electronic and zero-point Energies -882.490195 Eh
Sum of electronic and thermal Energies -882.469123 Eh
Sum of electronic and thermal Enthalpies -882.468179 Eh
Sum of electronic and thermal Free Energies -882.541386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3827 0.3561 1.3938 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4934 -110.9760 -126.1290 2.4551 0.9921 0.8475

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