GENERAL INFO

Title: 000205898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O2
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: -807.998459799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0182 -0.0001 0.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9775 -109.9971 -118.8920 -0.0102 21.4931 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -807.998460720 Eh
Zero-point correction 0.384347 Eh
Thermal correction to Energy 0.405206 Eh
Thermal correction to Enthalpy 0.406150 Eh
Thermal correction to Gibbs Free Energy 0.333274 Eh
Sum of electronic and zero-point Energies -807.614114 Eh
Sum of electronic and thermal Energies -807.593255 Eh
Sum of electronic and thermal Enthalpies -807.592311 Eh
Sum of electronic and thermal Free Energies -807.665187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0182 0.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5410 -119.3290 -110.0005 -21.5399 -0.0667 -0.0294

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