GENERAL INFO

Title: 000217585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO5
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: -1012.51442135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7808 -1.9894 -2.0113 3.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1783 -132.6513 -121.3597 -1.1307 -1.8248 0.3452

JOB |

Energies

Energy Value Units
SCF Done: -1012.51443078 Eh
Zero-point correction 0.317583 Eh
Thermal correction to Energy 0.339782 Eh
Thermal correction to Enthalpy 0.340727 Eh
Thermal correction to Gibbs Free Energy 0.264055 Eh
Sum of electronic and zero-point Energies -1012.196847 Eh
Sum of electronic and thermal Energies -1012.174648 Eh
Sum of electronic and thermal Enthalpies -1012.173704 Eh
Sum of electronic and thermal Free Energies -1012.250376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8810 2.0165 -1.8363 3.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2802 -132.5392 -121.1244 -1.7183 2.6637 -0.9101

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