GENERAL INFO

Title: 000296289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO3
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: -789.803112403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2632 -0.2549 4.3185 4.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4263 -85.7082 -117.0814 7.0691 -1.3355 -2.8500

JOB |

Energies

Energy Value Units
SCF Done: -789.803070851 Eh
Zero-point correction 0.364143 Eh
Thermal correction to Energy 0.385967 Eh
Thermal correction to Enthalpy 0.386911 Eh
Thermal correction to Gibbs Free Energy 0.310017 Eh
Sum of electronic and zero-point Energies -789.438928 Eh
Sum of electronic and thermal Energies -789.417104 Eh
Sum of electronic and thermal Enthalpies -789.416160 Eh
Sum of electronic and thermal Free Energies -789.493054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 -0.3104 -4.3374 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1771 -87.7997 -117.4706 -9.5733 -1.5074 1.3710

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