GENERAL INFO

Title: 000064169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 2
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: -869.229323810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7740 -0.2343 2.1808 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4550 -118.4704 -124.2463 -4.5748 -4.1816 0.7817

JOB |

Energies

Energy Value Units
SCF Done: -869.229195665 Eh
Zero-point correction 0.439018 Eh
Thermal correction to Energy 0.456569 Eh
Thermal correction to Enthalpy 0.457513 Eh
Thermal correction to Gibbs Free Energy 0.393780 Eh
Sum of electronic and zero-point Energies -868.790178 Eh
Sum of electronic and thermal Energies -868.772627 Eh
Sum of electronic and thermal Enthalpies -868.771682 Eh
Sum of electronic and thermal Free Energies -868.835416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6501 -1.4826 1.6695 2.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4085 -120.9243 -121.8778 -6.2494 -1.5402 2.4481

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