GENERAL INFO

Title: 000250528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO
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: -639.466574186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7583 -3.7855 0.2596 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2565 -99.3556 -93.1059 17.1183 0.4294 -1.0853

JOB |

Energies

Energy Value Units
SCF Done: -639.466573062 Eh
Zero-point correction 0.355476 Eh
Thermal correction to Energy 0.375214 Eh
Thermal correction to Enthalpy 0.376158 Eh
Thermal correction to Gibbs Free Energy 0.303854 Eh
Sum of electronic and zero-point Energies -639.111097 Eh
Sum of electronic and thermal Energies -639.091359 Eh
Sum of electronic and thermal Enthalpies -639.090415 Eh
Sum of electronic and thermal Free Energies -639.162719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7783 3.7807 -0.1816 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2738 -99.6594 -93.1468 -16.7978 -0.7810 -1.1748

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