GENERAL INFO

Title: 000228108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142610
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: -974.772677425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0875 1.9570 -2.4342 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8490 -119.6864 -121.7175 -2.2216 -10.6667 -0.0409

JOB |

Energies

Energy Value Units
SCF Done: -974.772686337 Eh
Zero-point correction 0.327580 Eh
Thermal correction to Energy 0.348521 Eh
Thermal correction to Enthalpy 0.349465 Eh
Thermal correction to Gibbs Free Energy 0.277434 Eh
Sum of electronic and zero-point Energies -974.445106 Eh
Sum of electronic and thermal Energies -974.424165 Eh
Sum of electronic and thermal Enthalpies -974.423221 Eh
Sum of electronic and thermal Free Energies -974.495252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3634 2.6952 -0.3956 5.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3114 -119.6245 -118.0406 4.7003 -12.9232 -0.2550

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