GENERAL INFO

Title: 000168692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -730.680098176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0312 0.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2664 -106.6198 -98.3703 -36.5045 -0.1663 -0.0414

JOB |

Energies

Energy Value Units
SCF Done: -730.680102040 Eh
Zero-point correction 0.348501 Eh
Thermal correction to Energy 0.369499 Eh
Thermal correction to Enthalpy 0.370444 Eh
Thermal correction to Gibbs Free Energy 0.294029 Eh
Sum of electronic and zero-point Energies -730.331601 Eh
Sum of electronic and thermal Energies -730.310603 Eh
Sum of electronic and thermal Enthalpies -730.309658 Eh
Sum of electronic and thermal Free Energies -730.386073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.0312 0.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8304 -108.0563 -98.3711 35.6933 -0.0026 0.0065

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