GENERAL INFO

Title: 000021973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3
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: -787.338425738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5293 -0.1896 -2.7196 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5577 -94.0931 -112.6326 3.8830 6.8952 1.8671

JOB |

Energies

Energy Value Units
SCF Done: -787.338473907 Eh
Zero-point correction 0.320132 Eh
Thermal correction to Energy 0.339437 Eh
Thermal correction to Enthalpy 0.340381 Eh
Thermal correction to Gibbs Free Energy 0.271100 Eh
Sum of electronic and zero-point Energies -787.018342 Eh
Sum of electronic and thermal Energies -786.999037 Eh
Sum of electronic and thermal Enthalpies -786.998093 Eh
Sum of electronic and thermal Free Energies -787.067374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5568 -0.8133 -2.5751 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7343 -94.8336 -112.2653 5.0735 5.2134 -3.3143

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