GENERAL INFO

Title: 000044689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -731.774841577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7813 2.1303 -1.0345 5.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5623 -97.6051 -103.1421 -4.8901 4.8647 2.0741

JOB |

Energies

Energy Value Units
SCF Done: -731.774787392 Eh
Zero-point correction 0.370183 Eh
Thermal correction to Energy 0.389936 Eh
Thermal correction to Enthalpy 0.390880 Eh
Thermal correction to Gibbs Free Energy 0.320793 Eh
Sum of electronic and zero-point Energies -731.404605 Eh
Sum of electronic and thermal Energies -731.384852 Eh
Sum of electronic and thermal Enthalpies -731.383907 Eh
Sum of electronic and thermal Free Energies -731.453994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9757 1.4554 1.2625 5.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7353 -96.6009 -103.5350 1.3158 5.4423 -0.5394

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