GENERAL INFO

Title: 000285643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.174861058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7265 4.4913 1.2809 5.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4368 -111.9027 -102.9660 10.7094 -2.7453 -3.5432

JOB |

Energies

Energy Value Units
SCF Done: -786.174809043 Eh
Zero-point correction 0.300533 Eh
Thermal correction to Energy 0.317621 Eh
Thermal correction to Enthalpy 0.318565 Eh
Thermal correction to Gibbs Free Energy 0.254648 Eh
Sum of electronic and zero-point Energies -785.874276 Eh
Sum of electronic and thermal Energies -785.857189 Eh
Sum of electronic and thermal Enthalpies -785.856244 Eh
Sum of electronic and thermal Free Energies -785.920161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6517 -5.7089 1.6367 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1358 -117.7103 -103.6188 -3.5279 4.0688 3.0222

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