GENERAL INFO

Title: 000259063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO2
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: -753.908622000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6860 1.6855 1.7561 2.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4925 -109.9750 -108.1730 -3.6697 1.5842 -5.7262

JOB |

Energies

Energy Value Units
SCF Done: -753.908610784 Eh
Zero-point correction 0.392313 Eh
Thermal correction to Energy 0.412382 Eh
Thermal correction to Enthalpy 0.413326 Eh
Thermal correction to Gibbs Free Energy 0.341345 Eh
Sum of electronic and zero-point Energies -753.516298 Eh
Sum of electronic and thermal Energies -753.496229 Eh
Sum of electronic and thermal Enthalpies -753.495285 Eh
Sum of electronic and thermal Free Energies -753.567266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2687 -1.8690 -1.6827 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6430 -104.2023 -107.9223 7.5531 1.3685 -5.7536

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