GENERAL INFO

Title: 000221431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.198847973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8484 2.2619 -2.6179 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6226 -59.2575 -56.1456 5.9980 -3.0501 1.3834

JOB |

Energies

Energy Value Units
SCF Done: -405.198893916 Eh
Zero-point correction 0.212576 Eh
Thermal correction to Energy 0.224126 Eh
Thermal correction to Enthalpy 0.225070 Eh
Thermal correction to Gibbs Free Energy 0.173480 Eh
Sum of electronic and zero-point Energies -404.986318 Eh
Sum of electronic and thermal Energies -404.974768 Eh
Sum of electronic and thermal Enthalpies -404.973824 Eh
Sum of electronic and thermal Free Energies -405.025414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7768 1.6705 3.0727 3.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6254 -58.3050 -57.5169 -5.2719 -4.3498 -2.0326

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