GENERAL INFO

Title: 000256947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O3
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: -881.899986420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 0.8189 4.5910 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2331 -110.6422 -124.7869 -10.3261 -16.7504 -7.3932

JOB |

Energies

Energy Value Units
SCF Done: -881.899899630 Eh
Zero-point correction 0.361143 Eh
Thermal correction to Energy 0.384554 Eh
Thermal correction to Enthalpy 0.385499 Eh
Thermal correction to Gibbs Free Energy 0.307910 Eh
Sum of electronic and zero-point Energies -881.538756 Eh
Sum of electronic and thermal Energies -881.515345 Eh
Sum of electronic and thermal Enthalpies -881.514401 Eh
Sum of electronic and thermal Free Energies -881.591990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 -0.2607 4.6648 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6069 -107.9463 -125.3370 -8.0110 19.1153 4.2346

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