GENERAL INFO

Title: 000294572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186143
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: -711.258328434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 0.3229 1.1525 1.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1791 -90.8472 -91.8221 -0.2926 -12.2991 -0.1763

JOB |

Energies

Energy Value Units
SCF Done: -711.258269784 Eh
Zero-point correction 0.309956 Eh
Thermal correction to Energy 0.327519 Eh
Thermal correction to Enthalpy 0.328463 Eh
Thermal correction to Gibbs Free Energy 0.262594 Eh
Sum of electronic and zero-point Energies -710.948314 Eh
Sum of electronic and thermal Energies -710.930751 Eh
Sum of electronic and thermal Enthalpies -710.929807 Eh
Sum of electronic and thermal Free Energies -710.995675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0870 0.9929 -0.5944 1.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2500 -91.9833 -91.5059 8.8286 -8.6957 0.9372

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