GENERAL INFO

Title: 000234574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.591903211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0544 -0.1315 0.8181 5.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1911 -118.1239 -109.0482 -2.6912 -1.4826 3.9822

JOB |

Energies

Energy Value Units
SCF Done: -901.591803853 Eh
Zero-point correction 0.337530 Eh
Thermal correction to Energy 0.358747 Eh
Thermal correction to Enthalpy 0.359691 Eh
Thermal correction to Gibbs Free Energy 0.288120 Eh
Sum of electronic and zero-point Energies -901.254274 Eh
Sum of electronic and thermal Energies -901.233057 Eh
Sum of electronic and thermal Enthalpies -901.232113 Eh
Sum of electronic and thermal Free Energies -901.303684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0153 -0.1624 1.0254 5.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3837 -117.4628 -109.8618 -3.0844 -0.3621 4.8828

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