GENERAL INFO

Title: 000103358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 3 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: -790.497237433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 -0.7056 1.8004 1.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0701 -117.3219 -110.8578 3.0018 7.0895 8.5630

JOB |

Energies

Energy Value Units
SCF Done: -790.497180156 Eh
Zero-point correction 0.440855 Eh
Thermal correction to Energy 0.465019 Eh
Thermal correction to Enthalpy 0.465964 Eh
Thermal correction to Gibbs Free Energy 0.380456 Eh
Sum of electronic and zero-point Energies -790.056325 Eh
Sum of electronic and thermal Energies -790.032161 Eh
Sum of electronic and thermal Enthalpies -790.031217 Eh
Sum of electronic and thermal Free Energies -790.116724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4142 0.1005 -1.9318 1.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9903 -111.5768 -116.7808 -5.0927 -5.7274 8.7223

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