GENERAL INFO

Title: 000233204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135558
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: -786.436246392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6519 -0.1380 -0.0651 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4674 -101.8552 -99.7559 0.0431 7.3008 -0.2817

JOB |

Energies

Energy Value Units
SCF Done: -786.436208656 Eh
Zero-point correction 0.314982 Eh
Thermal correction to Energy 0.333642 Eh
Thermal correction to Enthalpy 0.334586 Eh
Thermal correction to Gibbs Free Energy 0.265177 Eh
Sum of electronic and zero-point Energies -786.121226 Eh
Sum of electronic and thermal Energies -786.102567 Eh
Sum of electronic and thermal Enthalpies -786.101623 Eh
Sum of electronic and thermal Free Energies -786.171031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6538 0.0942 -0.0403 2.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5040 -101.3517 -100.3435 4.7024 -5.5808 -0.8426

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