GENERAL INFO

Title: 000257480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO3
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: -749.340133600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2057 0.5512 -4.2186 4.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8392 -97.0491 -104.6900 -6.5810 7.0589 3.4904

JOB |

Energies

Energy Value Units
SCF Done: -749.340145810 Eh
Zero-point correction 0.312686 Eh
Thermal correction to Energy 0.331750 Eh
Thermal correction to Enthalpy 0.332694 Eh
Thermal correction to Gibbs Free Energy 0.265485 Eh
Sum of electronic and zero-point Energies -749.027460 Eh
Sum of electronic and thermal Energies -749.008396 Eh
Sum of electronic and thermal Enthalpies -749.007451 Eh
Sum of electronic and thermal Free Energies -749.074661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8706 -1.6061 4.1094 4.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4645 -99.1359 -103.3999 7.8389 -5.3299 5.4073

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