GENERAL INFO

Title: 000212873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO2
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: -869.251863868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 -1.3749 0.7732 1.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6788 -126.4483 -121.4655 -0.2413 3.3327 -0.4907

JOB |

Energies

Energy Value Units
SCF Done: -869.251461265 Eh
Zero-point correction 0.434506 Eh
Thermal correction to Energy 0.453837 Eh
Thermal correction to Enthalpy 0.454781 Eh
Thermal correction to Gibbs Free Energy 0.385490 Eh
Sum of electronic and zero-point Energies -868.816955 Eh
Sum of electronic and thermal Energies -868.797625 Eh
Sum of electronic and thermal Enthalpies -868.796680 Eh
Sum of electronic and thermal Free Energies -868.865971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 1.5379 -0.3330 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6668 -125.9916 -122.1844 1.2706 -3.0057 -1.8493

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