GENERAL INFO

Title: 000206743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123878
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: -753.879845715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0759 0.7842 -1.2428 1.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1696 -108.7762 -105.7961 -2.9959 -2.9832 1.2475

JOB |

Energies

Energy Value Units
SCF Done: -753.879794057 Eh
Zero-point correction 0.391034 Eh
Thermal correction to Energy 0.411149 Eh
Thermal correction to Enthalpy 0.412093 Eh
Thermal correction to Gibbs Free Energy 0.338369 Eh
Sum of electronic and zero-point Energies -753.488760 Eh
Sum of electronic and thermal Energies -753.468645 Eh
Sum of electronic and thermal Enthalpies -753.467701 Eh
Sum of electronic and thermal Free Energies -753.541425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0810 1.3618 -0.5518 1.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8678 -106.3633 -108.6005 -2.2432 -3.0748 1.6936

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