GENERAL INFO

Title: 000251835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.592668071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 -1.3260 -0.5359 1.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0519 -102.0895 -101.3085 -3.1293 -0.5220 0.9280

JOB |

Energies

Energy Value Units
SCF Done: -714.592625685 Eh
Zero-point correction 0.359618 Eh
Thermal correction to Energy 0.380074 Eh
Thermal correction to Enthalpy 0.381018 Eh
Thermal correction to Gibbs Free Energy 0.306108 Eh
Sum of electronic and zero-point Energies -714.233007 Eh
Sum of electronic and thermal Energies -714.212552 Eh
Sum of electronic and thermal Enthalpies -714.211607 Eh
Sum of electronic and thermal Free Energies -714.286517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3244 -1.2813 -0.5621 1.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4970 -100.6758 -101.3304 -5.4241 -0.0667 0.7942

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