GENERAL INFO

Title: 000211878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3
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: -827.122770959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1153 -2.9401 2.3346 4.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6562 -118.3647 -125.5760 -0.6346 0.3519 -0.7599

JOB |

Energies

Energy Value Units
SCF Done: -827.122799214 Eh
Zero-point correction 0.409593 Eh
Thermal correction to Energy 0.431196 Eh
Thermal correction to Enthalpy 0.432141 Eh
Thermal correction to Gibbs Free Energy 0.357764 Eh
Sum of electronic and zero-point Energies -826.713206 Eh
Sum of electronic and thermal Energies -826.691603 Eh
Sum of electronic and thermal Enthalpies -826.690659 Eh
Sum of electronic and thermal Free Energies -826.765035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2003 3.2539 1.7710 4.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9125 -118.2513 -125.8150 -1.5826 -1.6188 -0.5131

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