GENERAL INFO

Title: 000281603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO6
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: -974.768196318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7046 -2.3852 -0.6521 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6501 -107.8208 -111.2020 -0.8287 1.4451 -1.9914

JOB |

Energies

Energy Value Units
SCF Done: -974.768120017 Eh
Zero-point correction 0.327180 Eh
Thermal correction to Energy 0.349294 Eh
Thermal correction to Enthalpy 0.350238 Eh
Thermal correction to Gibbs Free Energy 0.273563 Eh
Sum of electronic and zero-point Energies -974.440940 Eh
Sum of electronic and thermal Energies -974.418826 Eh
Sum of electronic and thermal Enthalpies -974.417882 Eh
Sum of electronic and thermal Free Energies -974.494557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8583 -0.6336 0.6711 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8934 -104.1337 -110.9374 -5.2108 3.2818 -0.5909

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