GENERAL INFO

Title: 000066526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39387
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: -882.913670668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.7478 -0.0011 0.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8558 -108.9121 -133.4572 0.0022 -2.0177 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -882.913666873 Eh
Zero-point correction 0.372493 Eh
Thermal correction to Energy 0.395089 Eh
Thermal correction to Enthalpy 0.396033 Eh
Thermal correction to Gibbs Free Energy 0.318913 Eh
Sum of electronic and zero-point Energies -882.541174 Eh
Sum of electronic and thermal Energies -882.518578 Eh
Sum of electronic and thermal Enthalpies -882.517633 Eh
Sum of electronic and thermal Free Energies -882.594754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.7478 -0.0012 0.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7994 -108.7847 -133.5134 0.0011 -1.4945 0.0005

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