GENERAL INFO

Title: 000245800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO
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: -754.817243935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 -1.7944 2.7410 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5085 -110.5790 -112.9182 0.5945 -1.8851 1.7714

JOB |

Energies

Energy Value Units
SCF Done: -754.817242937 Eh
Zero-point correction 0.396850 Eh
Thermal correction to Energy 0.417434 Eh
Thermal correction to Enthalpy 0.418378 Eh
Thermal correction to Gibbs Free Energy 0.346284 Eh
Sum of electronic and zero-point Energies -754.420393 Eh
Sum of electronic and thermal Energies -754.399809 Eh
Sum of electronic and thermal Enthalpies -754.398865 Eh
Sum of electronic and thermal Free Energies -754.470959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5234 1.8655 -2.6896 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4719 -111.2425 -112.2247 -0.4892 1.9740 2.0131

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