GENERAL INFO

Title: 000249228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153490
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: -789.803225724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0544 -2.5488 -0.2992 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1892 -110.3438 -106.0080 -7.3072 2.5668 3.6769

JOB |

Energies

Energy Value Units
SCF Done: -789.803186491 Eh
Zero-point correction 0.364304 Eh
Thermal correction to Energy 0.385768 Eh
Thermal correction to Enthalpy 0.386712 Eh
Thermal correction to Gibbs Free Energy 0.311625 Eh
Sum of electronic and zero-point Energies -789.438882 Eh
Sum of electronic and thermal Energies -789.417418 Eh
Sum of electronic and thermal Enthalpies -789.416474 Eh
Sum of electronic and thermal Free Energies -789.491561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0604 2.4768 -0.6616 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1084 -111.2854 -105.1704 -7.5680 -1.5306 -2.7366

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