GENERAL INFO

Title: 000276979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.119780315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 1.4349 -0.1805 1.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0392 -78.3977 -76.3711 -5.9695 0.2936 -0.2997

JOB |

Energies

Energy Value Units
SCF Done: -524.119767124 Eh
Zero-point correction 0.316165 Eh
Thermal correction to Energy 0.332650 Eh
Thermal correction to Enthalpy 0.333594 Eh
Thermal correction to Gibbs Free Energy 0.271900 Eh
Sum of electronic and zero-point Energies -523.803602 Eh
Sum of electronic and thermal Energies -523.787117 Eh
Sum of electronic and thermal Enthalpies -523.786173 Eh
Sum of electronic and thermal Free Energies -523.847867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4900 -1.4654 0.2381 1.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9238 -77.5251 -76.3420 6.1040 -0.5202 -0.2824

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