GENERAL INFO

Title: 000128345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -787.108517192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6717 -0.2806 -0.3604 1.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3057 -103.5605 -108.8222 0.0869 -0.2596 -1.9747

JOB |

Energies

Energy Value Units
SCF Done: -787.108468040 Eh
Zero-point correction 0.306571 Eh
Thermal correction to Energy 0.323432 Eh
Thermal correction to Enthalpy 0.324377 Eh
Thermal correction to Gibbs Free Energy 0.262777 Eh
Sum of electronic and zero-point Energies -786.801897 Eh
Sum of electronic and thermal Energies -786.785036 Eh
Sum of electronic and thermal Enthalpies -786.784091 Eh
Sum of electronic and thermal Free Energies -786.845691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6765 0.2189 -0.3790 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5702 -103.2372 -109.1203 -0.0588 0.2711 1.4155

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