GENERAL INFO

Title: 000298389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO
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: -756.080035516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 3.0206 -2.5838 4.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3056 -113.8868 -114.9909 17.6862 -13.6318 2.2834

JOB |

Energies

Energy Value Units
SCF Done: -756.079943388 Eh
Zero-point correction 0.423621 Eh
Thermal correction to Energy 0.441494 Eh
Thermal correction to Enthalpy 0.442438 Eh
Thermal correction to Gibbs Free Energy 0.375748 Eh
Sum of electronic and zero-point Energies -755.656322 Eh
Sum of electronic and thermal Energies -755.638449 Eh
Sum of electronic and thermal Enthalpies -755.637505 Eh
Sum of electronic and thermal Free Energies -755.704195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1750 -3.2729 2.2829 4.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7518 -115.2275 -114.3047 -19.0653 11.8628 2.4466

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