GENERAL INFO

Title: 000290248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31NO2
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: -756.235046906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1646 -2.3483 1.3293 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2298 -111.1500 -105.7253 1.4940 0.8630 -1.2952

JOB |

Energies

Energy Value Units
SCF Done: -756.234899189 Eh
Zero-point correction 0.432200 Eh
Thermal correction to Energy 0.455208 Eh
Thermal correction to Enthalpy 0.456152 Eh
Thermal correction to Gibbs Free Energy 0.375741 Eh
Sum of electronic and zero-point Energies -755.802700 Eh
Sum of electronic and thermal Energies -755.779691 Eh
Sum of electronic and thermal Enthalpies -755.778747 Eh
Sum of electronic and thermal Free Energies -755.859158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5732 -1.9675 -0.9807 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6516 -107.2031 -106.3420 -2.7451 1.8351 0.4318

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