GENERAL INFO

Title: 000060257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 1
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: -731.606019938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9511 0.7178 -0.1196 2.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6021 -84.2733 -102.7431 -11.5426 -5.0768 2.9022

JOB |

Energies

Energy Value Units
SCF Done: -731.606046445 Eh
Zero-point correction 0.356350 Eh
Thermal correction to Energy 0.375510 Eh
Thermal correction to Enthalpy 0.376455 Eh
Thermal correction to Gibbs Free Energy 0.307497 Eh
Sum of electronic and zero-point Energies -731.249697 Eh
Sum of electronic and thermal Energies -731.230536 Eh
Sum of electronic and thermal Enthalpies -731.229592 Eh
Sum of electronic and thermal Free Energies -731.298550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9981 0.5856 0.0067 2.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9746 -82.5325 -103.9870 10.6967 -4.2007 0.6906

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