GENERAL INFO

Title: 000220553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N
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: -717.733666570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6863 -0.9058 -0.2160 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6806 -108.7900 -112.9342 -5.9099 -3.6197 -6.4417

JOB |

Energies

Energy Value Units
SCF Done: -717.733686742 Eh
Zero-point correction 0.397339 Eh
Thermal correction to Energy 0.418649 Eh
Thermal correction to Enthalpy 0.419593 Eh
Thermal correction to Gibbs Free Energy 0.343771 Eh
Sum of electronic and zero-point Energies -717.336347 Eh
Sum of electronic and thermal Energies -717.315038 Eh
Sum of electronic and thermal Enthalpies -717.314094 Eh
Sum of electronic and thermal Free Energies -717.389915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6921 0.8138 -0.4164 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5890 -106.3176 -115.5563 -4.7981 4.8898 4.9393

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