GENERAL INFO

Title: 000215966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.713997385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8732 -0.3825 1.8482 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2967 -99.9797 -108.5578 2.0148 17.9483 2.0707

JOB |

Energies

Energy Value Units
SCF Done: -752.713930718 Eh
Zero-point correction 0.372476 Eh
Thermal correction to Energy 0.390178 Eh
Thermal correction to Enthalpy 0.391122 Eh
Thermal correction to Gibbs Free Energy 0.325450 Eh
Sum of electronic and zero-point Energies -752.341454 Eh
Sum of electronic and thermal Energies -752.323752 Eh
Sum of electronic and thermal Enthalpies -752.322808 Eh
Sum of electronic and thermal Free Energies -752.388481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9319 -0.3093 -1.7685 3.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4273 -100.1185 -107.3607 -2.5293 17.6647 -1.5224

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