GENERAL INFO

Title: 000239196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31NO3
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: -869.488580900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3445 -1.7345 -1.7764 3.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0630 -128.7472 -120.5504 -3.0448 -7.2957 1.2378

JOB |

Energies

Energy Value Units
SCF Done: -869.488580654 Eh
Zero-point correction 0.443987 Eh
Thermal correction to Energy 0.468779 Eh
Thermal correction to Enthalpy 0.469723 Eh
Thermal correction to Gibbs Free Energy 0.382706 Eh
Sum of electronic and zero-point Energies -869.044594 Eh
Sum of electronic and thermal Energies -869.019802 Eh
Sum of electronic and thermal Enthalpies -869.018858 Eh
Sum of electronic and thermal Free Energies -869.105875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3290 -1.8944 -1.6267 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3509 -128.3117 -120.8398 -3.6458 -7.1827 1.8735

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