GENERAL INFO

Title: 000222723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132429
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: -757.197653725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3458 -0.3448 -0.6260 0.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0939 -116.4318 -113.2061 -1.9180 -0.1196 -0.9879

JOB |

Energies

Energy Value Units
SCF Done: -757.197435051 Eh
Zero-point correction 0.441522 Eh
Thermal correction to Energy 0.461930 Eh
Thermal correction to Enthalpy 0.462875 Eh
Thermal correction to Gibbs Free Energy 0.392648 Eh
Sum of electronic and zero-point Energies -756.755913 Eh
Sum of electronic and thermal Energies -756.735505 Eh
Sum of electronic and thermal Enthalpies -756.734560 Eh
Sum of electronic and thermal Free Energies -756.804787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4585 -0.4771 -0.4384 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8481 -112.8843 -115.9365 0.0697 3.2045 0.2179

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