GENERAL INFO

Title: 000213343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124851
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: -753.877478874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2827 0.3766 1.1816 1.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4155 -107.6540 -106.0041 3.6964 -0.3722 -0.8932

JOB |

Energies

Energy Value Units
SCF Done: -753.877317552 Eh
Zero-point correction 0.391518 Eh
Thermal correction to Energy 0.411401 Eh
Thermal correction to Enthalpy 0.412345 Eh
Thermal correction to Gibbs Free Energy 0.340818 Eh
Sum of electronic and zero-point Energies -753.485800 Eh
Sum of electronic and thermal Energies -753.465916 Eh
Sum of electronic and thermal Enthalpies -753.464972 Eh
Sum of electronic and thermal Free Energies -753.536499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2718 -1.2268 0.1988 1.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4875 -107.1728 -106.5583 1.4029 3.4883 -1.2331

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