GENERAL INFO

Title: 000213756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO
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: -754.808866150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2485 -0.7291 0.5634 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7655 -106.0208 -112.9109 4.9720 -2.8437 2.4702

JOB |

Energies

Energy Value Units
SCF Done: -754.808880449 Eh
Zero-point correction 0.396066 Eh
Thermal correction to Energy 0.416985 Eh
Thermal correction to Enthalpy 0.417930 Eh
Thermal correction to Gibbs Free Energy 0.343297 Eh
Sum of electronic and zero-point Energies -754.412814 Eh
Sum of electronic and thermal Energies -754.391895 Eh
Sum of electronic and thermal Enthalpies -754.390951 Eh
Sum of electronic and thermal Free Energies -754.465583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1627 -0.1903 1.0095 1.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1659 -106.5964 -113.3497 2.1088 -5.2585 -2.9046

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