GENERAL INFO

Title: 000228036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO6
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: -975.964355571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6607 -1.2559 -0.2482 3.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9789 -116.1017 -127.6339 21.5631 -2.5437 7.8237

JOB |

Energies

Energy Value Units
SCF Done: -975.964293484 Eh
Zero-point correction 0.352289 Eh
Thermal correction to Energy 0.373802 Eh
Thermal correction to Enthalpy 0.374746 Eh
Thermal correction to Gibbs Free Energy 0.299935 Eh
Sum of electronic and zero-point Energies -975.612005 Eh
Sum of electronic and thermal Energies -975.590491 Eh
Sum of electronic and thermal Enthalpies -975.589547 Eh
Sum of electronic and thermal Free Energies -975.664358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6143 -0.4515 1.3301 3.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0277 -131.5068 -113.4923 -13.3800 17.7512 -1.0558

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