GENERAL INFO

Title: 000206947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO2
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: -830.002560845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5076 -0.0095 2.4111 2.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0002 -112.1328 -118.1830 14.1591 2.2293 -0.2621

JOB |

Energies

Energy Value Units
SCF Done: -830.002468478 Eh
Zero-point correction 0.402524 Eh
Thermal correction to Energy 0.422512 Eh
Thermal correction to Enthalpy 0.423456 Eh
Thermal correction to Gibbs Free Energy 0.352259 Eh
Sum of electronic and zero-point Energies -829.599944 Eh
Sum of electronic and thermal Energies -829.579956 Eh
Sum of electronic and thermal Enthalpies -829.579012 Eh
Sum of electronic and thermal Free Energies -829.650209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6898 0.8559 2.1198 2.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5221 -113.2028 -116.1723 12.3897 -6.6478 -2.6355

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