GENERAL INFO

Title: 000284199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO2
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: -715.830414808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7004 -0.9903 1.0941 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3678 -107.5397 -99.5991 8.8143 -4.2568 -0.6567

JOB |

Energies

Energy Value Units
SCF Done: -715.830317047 Eh
Zero-point correction 0.383025 Eh
Thermal correction to Energy 0.404221 Eh
Thermal correction to Enthalpy 0.405166 Eh
Thermal correction to Gibbs Free Energy 0.327146 Eh
Sum of electronic and zero-point Energies -715.447292 Eh
Sum of electronic and thermal Energies -715.426096 Eh
Sum of electronic and thermal Enthalpies -715.425152 Eh
Sum of electronic and thermal Free Energies -715.503171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6991 -1.0738 1.0133 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4693 -107.4873 -99.7244 9.2190 -3.6679 -1.2523

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