GENERAL INFO

Title: 000251638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3
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: -711.263366948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 2.1803 -2.6554 3.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9449 -95.1008 -92.0311 -4.1830 3.0877 7.9160

JOB |

Energies

Energy Value Units
SCF Done: -711.263286525 Eh
Zero-point correction 0.311568 Eh
Thermal correction to Energy 0.328745 Eh
Thermal correction to Enthalpy 0.329689 Eh
Thermal correction to Gibbs Free Energy 0.264872 Eh
Sum of electronic and zero-point Energies -710.951719 Eh
Sum of electronic and thermal Energies -710.934541 Eh
Sum of electronic and thermal Enthalpies -710.933597 Eh
Sum of electronic and thermal Free Energies -710.998415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7750 2.0760 2.8058 3.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4680 -94.6320 -92.8906 3.3177 2.7422 -8.3087

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