GENERAL INFO

Title: 000265357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO4
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: -786.328661681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7172 -0.5111 -0.5748 1.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9600 -97.0922 -94.6346 -3.1792 -7.7912 0.3948

JOB |

Energies

Energy Value Units
SCF Done: -786.328685252 Eh
Zero-point correction 0.312459 Eh
Thermal correction to Energy 0.331906 Eh
Thermal correction to Enthalpy 0.332850 Eh
Thermal correction to Gibbs Free Energy 0.259040 Eh
Sum of electronic and zero-point Energies -786.016226 Eh
Sum of electronic and thermal Energies -785.996780 Eh
Sum of electronic and thermal Enthalpies -785.995836 Eh
Sum of electronic and thermal Free Energies -786.069646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5480 0.9709 0.4497 1.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9084 -89.2836 -98.8208 8.3335 2.7906 2.5411

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