GENERAL INFO

Title: 000231183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO
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: -367.085194295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 1.1528 -1.9707 2.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3066 -51.9327 -51.4389 4.5717 -6.0903 0.2873

JOB |

Energies

Energy Value Units
SCF Done: -367.085203632 Eh
Zero-point correction 0.205612 Eh
Thermal correction to Energy 0.216616 Eh
Thermal correction to Enthalpy 0.217560 Eh
Thermal correction to Gibbs Free Energy 0.168589 Eh
Sum of electronic and zero-point Energies -366.879592 Eh
Sum of electronic and thermal Energies -366.868588 Eh
Sum of electronic and thermal Enthalpies -366.867644 Eh
Sum of electronic and thermal Free Energies -366.916615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4632 1.4988 1.7037 2.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5231 -51.9049 -51.4809 -5.6575 -5.1537 -0.1806

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