GENERAL INFO

Title: 000020990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -934.871476051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0454 -7.0329 0.3739 7.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5523 -113.5234 -123.3362 -15.4867 0.4594 0.3305

JOB |

Energies

Energy Value Units
SCF Done: -934.871471207 Eh
Zero-point correction 0.336846 Eh
Thermal correction to Energy 0.358946 Eh
Thermal correction to Enthalpy 0.359890 Eh
Thermal correction to Gibbs Free Energy 0.283979 Eh
Sum of electronic and zero-point Energies -934.534625 Eh
Sum of electronic and thermal Energies -934.512525 Eh
Sum of electronic and thermal Enthalpies -934.511581 Eh
Sum of electronic and thermal Free Energies -934.587492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0429 -7.0429 -0.0048 7.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1590 -113.9892 -123.2790 15.6324 0.0568 -0.0013

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