GENERAL INFO

Title: 000243259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H35NO
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: -759.601017255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1814 -1.2130 0.4654 2.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3922 -118.1569 -113.7690 -1.9441 -3.9146 -3.9797

JOB |

Energies

Energy Value Units
SCF Done: -759.600841072 Eh
Zero-point correction 0.483521 Eh
Thermal correction to Energy 0.508364 Eh
Thermal correction to Enthalpy 0.509308 Eh
Thermal correction to Gibbs Free Energy 0.424572 Eh
Sum of electronic and zero-point Energies -759.117320 Eh
Sum of electronic and thermal Energies -759.092477 Eh
Sum of electronic and thermal Enthalpies -759.091533 Eh
Sum of electronic and thermal Free Energies -759.176269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4156 -0.7620 0.1724 2.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7282 -116.0636 -115.7173 -0.6093 -5.0164 -3.4140

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