GENERAL INFO

Title: 000209602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122832
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: -869.230177654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9385 1.5017 -0.7388 3.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4896 -132.5821 -121.3092 -1.2917 3.1598 -1.0196

JOB |

Energies

Energy Value Units
SCF Done: -869.230203737 Eh
Zero-point correction 0.428212 Eh
Thermal correction to Energy 0.451828 Eh
Thermal correction to Enthalpy 0.452772 Eh
Thermal correction to Gibbs Free Energy 0.371954 Eh
Sum of electronic and zero-point Energies -868.801992 Eh
Sum of electronic and thermal Energies -868.778376 Eh
Sum of electronic and thermal Enthalpies -868.777432 Eh
Sum of electronic and thermal Free Energies -868.858250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2795 -1.5319 1.9729 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2808 -119.9436 -128.9596 -7.6537 1.4568 5.4485

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