GENERAL INFO

Title: 000228035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142670
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: -975.980626606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0939 2.0298 -2.0912 4.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5759 -115.8276 -121.8874 -0.8489 0.2169 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -975.980677509 Eh
Zero-point correction 0.354560 Eh
Thermal correction to Energy 0.374695 Eh
Thermal correction to Enthalpy 0.375639 Eh
Thermal correction to Gibbs Free Energy 0.304837 Eh
Sum of electronic and zero-point Energies -975.626117 Eh
Sum of electronic and thermal Energies -975.605983 Eh
Sum of electronic and thermal Enthalpies -975.605039 Eh
Sum of electronic and thermal Free Energies -975.675841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6794 -3.1419 -1.0064 4.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6946 -120.3947 -118.3181 0.2401 -0.6362 1.8919

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