GENERAL INFO

Title: 000228033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO6
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: -936.712216911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4483 1.4340 0.4706 2.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5072 -106.5704 -110.7492 8.1541 11.8571 -12.5619

JOB |

Energies

Energy Value Units
SCF Done: -936.712052147 Eh
Zero-point correction 0.323932 Eh
Thermal correction to Energy 0.344257 Eh
Thermal correction to Enthalpy 0.345202 Eh
Thermal correction to Gibbs Free Energy 0.273359 Eh
Sum of electronic and zero-point Energies -936.388121 Eh
Sum of electronic and thermal Energies -936.367795 Eh
Sum of electronic and thermal Enthalpies -936.366851 Eh
Sum of electronic and thermal Free Energies -936.438693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4739 -0.1408 -1.4775 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7317 -106.0744 -112.0035 10.0899 10.2496 -12.7757

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