GENERAL INFO

Title: 000261851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N2O2
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: -888.827140261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3260 -1.3381 -1.3464 1.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1900 -134.7180 -116.4789 2.6244 -0.1428 -4.8159

JOB |

Energies

Energy Value Units
SCF Done: -888.827044964 Eh
Zero-point correction 0.483860 Eh
Thermal correction to Energy 0.508653 Eh
Thermal correction to Enthalpy 0.509598 Eh
Thermal correction to Gibbs Free Energy 0.428395 Eh
Sum of electronic and zero-point Energies -888.343185 Eh
Sum of electronic and thermal Energies -888.318391 Eh
Sum of electronic and thermal Enthalpies -888.317447 Eh
Sum of electronic and thermal Free Energies -888.398650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3264 1.2738 1.4074 1.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2518 -134.0796 -117.0768 -2.2875 -0.4873 -5.6177

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