GENERAL INFO

Title: 000108476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 3
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: -862.332848683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0373 -0.8308 3.4604 6.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5043 -103.0562 -117.6197 5.4408 -23.4036 5.6941

JOB |

Energies

Energy Value Units
SCF Done: -862.332852858 Eh
Zero-point correction 0.313362 Eh
Thermal correction to Energy 0.331218 Eh
Thermal correction to Enthalpy 0.332162 Eh
Thermal correction to Gibbs Free Energy 0.263406 Eh
Sum of electronic and zero-point Energies -862.019491 Eh
Sum of electronic and thermal Energies -862.001635 Eh
Sum of electronic and thermal Enthalpies -862.000691 Eh
Sum of electronic and thermal Free Energies -862.069447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0286 1.2114 3.3597 6.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0856 -104.4838 -116.4546 7.9367 22.3857 -7.2320

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