GENERAL INFO

Title: 000258785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160772
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: -732.756430698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6833 -1.1964 1.4102 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8123 -99.7597 -109.2148 4.1611 -7.9859 -0.4277

JOB |

Energies

Energy Value Units
SCF Done: -732.756402885 Eh
Zero-point correction 0.381777 Eh
Thermal correction to Energy 0.400261 Eh
Thermal correction to Enthalpy 0.401206 Eh
Thermal correction to Gibbs Free Energy 0.335061 Eh
Sum of electronic and zero-point Energies -732.374626 Eh
Sum of electronic and thermal Energies -732.356141 Eh
Sum of electronic and thermal Enthalpies -732.355197 Eh
Sum of electronic and thermal Free Energies -732.421341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 -1.2377 1.3743 1.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6341 -99.7446 -109.3651 4.3016 -7.6585 -0.0908

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