GENERAL INFO

Title: 000251288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO4
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: -785.165861085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3479 -1.6400 -0.4880 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9731 -93.3019 -97.6488 -8.4598 3.2764 8.1347

JOB |

Energies

Energy Value Units
SCF Done: -785.165802289 Eh
Zero-point correction 0.289094 Eh
Thermal correction to Energy 0.307909 Eh
Thermal correction to Enthalpy 0.308854 Eh
Thermal correction to Gibbs Free Energy 0.237418 Eh
Sum of electronic and zero-point Energies -784.876708 Eh
Sum of electronic and thermal Energies -784.857893 Eh
Sum of electronic and thermal Enthalpies -784.856949 Eh
Sum of electronic and thermal Free Energies -784.928384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4607 -1.0970 -1.0871 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0601 -89.0152 -102.0848 2.5811 10.6935 3.0506

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