GENERAL INFO

Title: 000040803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 1
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: -845.812873152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1530 -1.6872 -3.6688 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8339 -117.7190 -125.6094 -3.9528 -4.6903 0.2333

JOB |

Energies

Energy Value Units
SCF Done: -845.812842396 Eh
Zero-point correction 0.380155 Eh
Thermal correction to Energy 0.398529 Eh
Thermal correction to Enthalpy 0.399473 Eh
Thermal correction to Gibbs Free Energy 0.332408 Eh
Sum of electronic and zero-point Energies -845.432687 Eh
Sum of electronic and thermal Energies -845.414313 Eh
Sum of electronic and thermal Enthalpies -845.413369 Eh
Sum of electronic and thermal Free Energies -845.480435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1559 -1.6348 -3.6915 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2162 -117.6763 -125.7745 -4.1829 -5.2654 0.2995

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