GENERAL INFO

Title: 000294401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO5
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: -976.970144735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5937 0.2466 0.6618 0.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6657 -116.8674 -134.2792 -1.2636 -2.5276 -0.7094

JOB |

Energies

Energy Value Units
SCF Done: -976.970143548 Eh
Zero-point correction 0.359611 Eh
Thermal correction to Energy 0.380379 Eh
Thermal correction to Enthalpy 0.381323 Eh
Thermal correction to Gibbs Free Energy 0.311417 Eh
Sum of electronic and zero-point Energies -976.610533 Eh
Sum of electronic and thermal Energies -976.589765 Eh
Sum of electronic and thermal Enthalpies -976.588821 Eh
Sum of electronic and thermal Free Energies -976.658727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5934 0.2867 -0.6454 0.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7204 -117.0399 -134.1732 1.7453 -2.2755 1.9899

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