GENERAL INFO

Title: 000049516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33265
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: -882.906501906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3922 1.9889 -0.1488 2.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9269 -118.1031 -123.9133 7.3159 6.8365 0.3029

JOB |

Energies

Energy Value Units
SCF Done: -882.906432013 Eh
Zero-point correction 0.377489 Eh
Thermal correction to Energy 0.396691 Eh
Thermal correction to Enthalpy 0.397636 Eh
Thermal correction to Gibbs Free Energy 0.327346 Eh
Sum of electronic and zero-point Energies -882.528943 Eh
Sum of electronic and thermal Energies -882.509741 Eh
Sum of electronic and thermal Enthalpies -882.508797 Eh
Sum of electronic and thermal Free Energies -882.579086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 -1.9747 -0.3283 2.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5943 -118.1063 -123.8787 8.3062 -6.1343 0.1720

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