GENERAL INFO

Title: 000054557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -786.210722829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0107 -3.5455 -1.0442 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6718 -96.7080 -104.0894 4.5959 -0.4256 4.2286

JOB |

Energies

Energy Value Units
SCF Done: -786.210705209 Eh
Zero-point correction 0.299830 Eh
Thermal correction to Energy 0.318263 Eh
Thermal correction to Enthalpy 0.319207 Eh
Thermal correction to Gibbs Free Energy 0.250844 Eh
Sum of electronic and zero-point Energies -785.910875 Eh
Sum of electronic and thermal Energies -785.892442 Eh
Sum of electronic and thermal Enthalpies -785.891498 Eh
Sum of electronic and thermal Free Energies -785.959861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3994 -3.2978 1.0376 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7006 -95.7216 -104.1216 -6.1473 -0.6412 -4.0991

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