GENERAL INFO

Title: 000282240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO4
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: -863.728834205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 -1.7104 -1.6568 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3425 -108.1430 -114.1202 -1.4677 2.5578 -6.5330

JOB |

Energies

Energy Value Units
SCF Done: -863.728830869 Eh
Zero-point correction 0.347995 Eh
Thermal correction to Energy 0.368136 Eh
Thermal correction to Enthalpy 0.369080 Eh
Thermal correction to Gibbs Free Energy 0.293994 Eh
Sum of electronic and zero-point Energies -863.380836 Eh
Sum of electronic and thermal Energies -863.360695 Eh
Sum of electronic and thermal Enthalpies -863.359751 Eh
Sum of electronic and thermal Free Energies -863.434837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 1.2849 -2.0049 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0968 -105.6523 -117.2051 -1.4051 -0.6240 4.4933

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