GENERAL INFO

Title: 000299688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187867
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: -756.063743977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 3.6994 0.9385 3.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3638 -118.2919 -111.9797 -15.4874 -4.7274 -0.8236

JOB |

Energies

Energy Value Units
SCF Done: -756.063750863 Eh
Zero-point correction 0.424041 Eh
Thermal correction to Energy 0.443488 Eh
Thermal correction to Enthalpy 0.444433 Eh
Thermal correction to Gibbs Free Energy 0.375460 Eh
Sum of electronic and zero-point Energies -755.639710 Eh
Sum of electronic and thermal Energies -755.620262 Eh
Sum of electronic and thermal Enthalpies -755.619318 Eh
Sum of electronic and thermal Free Energies -755.688291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7704 -3.7151 -0.8256 3.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9169 -118.8978 -111.9733 15.2825 4.1938 -0.7759

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