GENERAL INFO

Title: 000272312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO3
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: -787.338767591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 -4.1609 0.3489 4.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4854 -96.6807 -111.0068 2.2271 13.3049 1.0848

JOB |

Energies

Energy Value Units
SCF Done: -787.338771813 Eh
Zero-point correction 0.319984 Eh
Thermal correction to Energy 0.339240 Eh
Thermal correction to Enthalpy 0.340184 Eh
Thermal correction to Gibbs Free Energy 0.271662 Eh
Sum of electronic and zero-point Energies -787.018787 Eh
Sum of electronic and thermal Energies -786.999532 Eh
Sum of electronic and thermal Enthalpies -786.998588 Eh
Sum of electronic and thermal Free Energies -787.067110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5258 -4.1844 -0.3314 4.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5234 -96.5975 -111.6911 -2.4468 12.8411 -1.2615

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