GENERAL INFO

Title: 000203238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120871
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: -845.720113260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0248 -0.7269 -3.1762 3.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2648 -114.2939 -129.2891 1.8250 18.2735 -5.6481

JOB |

Energies

Energy Value Units
SCF Done: -845.720056305 Eh
Zero-point correction 0.379946 Eh
Thermal correction to Energy 0.397406 Eh
Thermal correction to Enthalpy 0.398350 Eh
Thermal correction to Gibbs Free Energy 0.332287 Eh
Sum of electronic and zero-point Energies -845.340110 Eh
Sum of electronic and thermal Energies -845.322650 Eh
Sum of electronic and thermal Enthalpies -845.321706 Eh
Sum of electronic and thermal Free Energies -845.387769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9608 1.6627 2.8475 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5998 -118.3359 -125.0807 -6.8783 -16.5741 -8.4226

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