GENERAL INFO

Title: 000206512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3O2
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: -977.422081448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4084 -5.1730 5.4474 7.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4449 -147.4336 -139.6168 -16.9673 11.9831 21.2160

JOB |

Energies

Energy Value Units
SCF Done: -977.422075169 Eh
Zero-point correction 0.416688 Eh
Thermal correction to Energy 0.440848 Eh
Thermal correction to Enthalpy 0.441792 Eh
Thermal correction to Gibbs Free Energy 0.361460 Eh
Sum of electronic and zero-point Energies -977.005387 Eh
Sum of electronic and thermal Energies -976.981227 Eh
Sum of electronic and thermal Enthalpies -976.980283 Eh
Sum of electronic and thermal Free Energies -977.060615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 5.3235 5.0584 7.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9554 -145.6587 -135.4256 -19.9586 -11.8996 -19.0546

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