GENERAL INFO

Title: 000279235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.642963316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 0.5932 0.2082 0.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9242 -110.6445 -121.0254 0.6090 -1.1575 -8.8224

JOB |

Energies

Energy Value Units
SCF Done: -938.643014770 Eh
Zero-point correction 0.336353 Eh
Thermal correction to Energy 0.357660 Eh
Thermal correction to Enthalpy 0.358604 Eh
Thermal correction to Gibbs Free Energy 0.282993 Eh
Sum of electronic and zero-point Energies -938.306662 Eh
Sum of electronic and thermal Energies -938.285355 Eh
Sum of electronic and thermal Enthalpies -938.284410 Eh
Sum of electronic and thermal Free Energies -938.360022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1576 -0.5564 -0.2563 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9032 -109.2807 -122.5392 0.6710 -0.1647 -7.8859

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