GENERAL INFO

Title: 000043098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29517
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: -845.802875636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 4.0873 -1.8617 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6664 -115.8311 -122.3378 1.0019 0.3335 -1.4948

JOB |

Energies

Energy Value Units
SCF Done: -845.802967082 Eh
Zero-point correction 0.378063 Eh
Thermal correction to Energy 0.396968 Eh
Thermal correction to Enthalpy 0.397912 Eh
Thermal correction to Gibbs Free Energy 0.330616 Eh
Sum of electronic and zero-point Energies -845.424905 Eh
Sum of electronic and thermal Energies -845.406000 Eh
Sum of electronic and thermal Enthalpies -845.405055 Eh
Sum of electronic and thermal Free Energies -845.472351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5290 4.0009 2.0129 4.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4351 -116.3155 -122.4659 -1.2962 -0.3244 1.4342

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