GENERAL INFO

Title: 000240659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO5
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: -975.732941844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3055 1.6397 -0.3334 4.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9525 -105.9906 -119.7837 2.0651 6.8089 -6.1855

JOB |

Energies

Energy Value Units
SCF Done: -975.732836033 Eh
Zero-point correction 0.334674 Eh
Thermal correction to Energy 0.355727 Eh
Thermal correction to Enthalpy 0.356671 Eh
Thermal correction to Gibbs Free Energy 0.282495 Eh
Sum of electronic and zero-point Energies -975.398162 Eh
Sum of electronic and thermal Energies -975.377109 Eh
Sum of electronic and thermal Enthalpies -975.376165 Eh
Sum of electronic and thermal Free Energies -975.450341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7356 -3.3700 -1.5791 4.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6848 -110.0170 -125.9136 -9.9664 -9.8458 0.6336

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