GENERAL INFO

Title: 000239298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34N2O
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: -851.758223852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -0.5327 -0.9389 2.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6167 -115.7863 -127.8747 9.5579 7.3856 1.2078

JOB |

Energies

Energy Value Units
SCF Done: -851.758228179 Eh
Zero-point correction 0.486295 Eh
Thermal correction to Energy 0.511303 Eh
Thermal correction to Enthalpy 0.512248 Eh
Thermal correction to Gibbs Free Energy 0.425112 Eh
Sum of electronic and zero-point Energies -851.271933 Eh
Sum of electronic and thermal Energies -851.246925 Eh
Sum of electronic and thermal Enthalpies -851.245981 Eh
Sum of electronic and thermal Free Energies -851.333116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9037 0.5440 0.9441 2.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1636 -115.6925 -128.0512 -9.7001 -7.5301 0.9164

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