GENERAL INFO

Title: 000209583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122842
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: -731.614355219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6535 -0.6858 2.5487 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4285 -106.3495 -106.9421 -1.9346 4.9967 4.2120

JOB |

Energies

Energy Value Units
SCF Done: -731.614262916 Eh
Zero-point correction 0.357515 Eh
Thermal correction to Energy 0.376846 Eh
Thermal correction to Enthalpy 0.377790 Eh
Thermal correction to Gibbs Free Energy 0.309596 Eh
Sum of electronic and zero-point Energies -731.256748 Eh
Sum of electronic and thermal Energies -731.237417 Eh
Sum of electronic and thermal Enthalpies -731.236473 Eh
Sum of electronic and thermal Free Energies -731.304667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9665 1.9632 -1.4079 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0985 -105.6285 -108.6183 -3.4980 2.4046 4.0570

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