GENERAL INFO

Title: 000268195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O3
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: -884.362669811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3847 2.9028 1.6907 6.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8983 -128.0070 -123.9997 -14.3087 -8.7576 -5.9195

JOB |

Energies

Energy Value Units
SCF Done: -884.362616527 Eh
Zero-point correction 0.411194 Eh
Thermal correction to Energy 0.434501 Eh
Thermal correction to Enthalpy 0.435446 Eh
Thermal correction to Gibbs Free Energy 0.354349 Eh
Sum of electronic and zero-point Energies -883.951423 Eh
Sum of electronic and thermal Energies -883.928115 Eh
Sum of electronic and thermal Enthalpies -883.927171 Eh
Sum of electronic and thermal Free Energies -884.008267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2611 0.2188 -1.0159 6.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5390 -113.8790 -121.5307 15.4155 -7.1573 0.9612

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