GENERAL INFO

Title: 000217413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.621048042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8938 1.6400 -0.7566 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4369 -112.5644 -107.8326 -4.9456 4.7519 -5.9675

JOB |

Energies

Energy Value Units
SCF Done: -753.621018758 Eh
Zero-point correction 0.375815 Eh
Thermal correction to Energy 0.394882 Eh
Thermal correction to Enthalpy 0.395826 Eh
Thermal correction to Gibbs Free Energy 0.328001 Eh
Sum of electronic and zero-point Energies -753.245203 Eh
Sum of electronic and thermal Energies -753.226137 Eh
Sum of electronic and thermal Enthalpies -753.225193 Eh
Sum of electronic and thermal Free Energies -753.293018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 1.9458 0.5247 2.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8133 -105.1151 -109.7019 5.4975 0.7939 7.1364

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