GENERAL INFO

Title: 000158020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.282141727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 -0.5062 -0.6930 0.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0667 -102.6509 -104.7622 -5.6775 0.7751 2.1936

JOB |

Energies

Energy Value Units
SCF Done: -750.282062521 Eh
Zero-point correction 0.325333 Eh
Thermal correction to Energy 0.342509 Eh
Thermal correction to Enthalpy 0.343453 Eh
Thermal correction to Gibbs Free Energy 0.280048 Eh
Sum of electronic and zero-point Energies -749.956730 Eh
Sum of electronic and thermal Energies -749.939554 Eh
Sum of electronic and thermal Enthalpies -749.938609 Eh
Sum of electronic and thermal Free Energies -750.002014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3647 -0.3660 -0.7660 0.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1406 -103.4173 -103.8507 -6.0233 0.2391 2.2418

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