GENERAL INFO

Title: 000236144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O
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: -732.764576533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6114 0.8893 -1.0889 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6520 -105.8503 -107.6054 6.1129 -2.8916 -0.4533

JOB |

Energies

Energy Value Units
SCF Done: -732.764609538 Eh
Zero-point correction 0.373895 Eh
Thermal correction to Energy 0.395657 Eh
Thermal correction to Enthalpy 0.396602 Eh
Thermal correction to Gibbs Free Energy 0.321375 Eh
Sum of electronic and zero-point Energies -732.390715 Eh
Sum of electronic and thermal Energies -732.368952 Eh
Sum of electronic and thermal Enthalpies -732.368008 Eh
Sum of electronic and thermal Free Energies -732.443235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5211 1.2333 0.8599 2.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9262 -106.7998 -107.6618 -5.7843 -1.8255 0.0183

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