GENERAL INFO

Title: 000222725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO
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: -757.192576880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 -0.1002 -1.6956 2.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2796 -113.1290 -115.4147 -0.5444 1.2597 -0.3955

JOB |

Energies

Energy Value Units
SCF Done: -757.192472445 Eh
Zero-point correction 0.440879 Eh
Thermal correction to Energy 0.461833 Eh
Thermal correction to Enthalpy 0.462778 Eh
Thermal correction to Gibbs Free Energy 0.391537 Eh
Sum of electronic and zero-point Energies -756.751594 Eh
Sum of electronic and thermal Energies -756.730639 Eh
Sum of electronic and thermal Enthalpies -756.729695 Eh
Sum of electronic and thermal Free Energies -756.800936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5193 1.3793 0.4511 2.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1864 -115.2726 -113.2242 0.0659 -0.6763 -0.5733

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