GENERAL INFO

Title: 000226234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.764296169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1295 -3.2610 0.9583 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7091 -107.0167 -100.7643 -9.5901 2.1782 1.1379

JOB |

Energies

Energy Value Units
SCF Done: -678.764207230 Eh
Zero-point correction 0.388395 Eh
Thermal correction to Energy 0.407137 Eh
Thermal correction to Enthalpy 0.408081 Eh
Thermal correction to Gibbs Free Energy 0.339077 Eh
Sum of electronic and zero-point Energies -678.375812 Eh
Sum of electronic and thermal Energies -678.357070 Eh
Sum of electronic and thermal Enthalpies -678.356126 Eh
Sum of electronic and thermal Free Energies -678.425130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0377 3.1992 -1.2313 3.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2694 -105.9879 -100.8883 9.9226 -3.0579 1.3816

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