GENERAL INFO

Title: 000274753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169663
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: -732.807785017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5494 1.3298 -2.3771 6.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5965 -101.6141 -109.4465 6.9627 -8.3792 -0.3169

JOB |

Energies

Energy Value Units
SCF Done: -732.807831322 Eh
Zero-point correction 0.378335 Eh
Thermal correction to Energy 0.398970 Eh
Thermal correction to Enthalpy 0.399914 Eh
Thermal correction to Gibbs Free Energy 0.329424 Eh
Sum of electronic and zero-point Energies -732.429496 Eh
Sum of electronic and thermal Energies -732.408861 Eh
Sum of electronic and thermal Enthalpies -732.407917 Eh
Sum of electronic and thermal Free Energies -732.478407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4542 0.7442 2.8107 6.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7167 -102.2901 -109.7692 -5.3468 -10.2508 1.6496

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