GENERAL INFO

Title: 000235644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137164
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: -367.103364730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9902 -0.3368 1.6820 2.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9608 -50.6033 -48.8153 0.1007 0.4827 -0.0860

JOB |

Energies

Energy Value Units
SCF Done: -367.103341691 Eh
Zero-point correction 0.205534 Eh
Thermal correction to Energy 0.216330 Eh
Thermal correction to Enthalpy 0.217274 Eh
Thermal correction to Gibbs Free Energy 0.169900 Eh
Sum of electronic and zero-point Energies -366.897808 Eh
Sum of electronic and thermal Energies -366.887012 Eh
Sum of electronic and thermal Enthalpies -366.886067 Eh
Sum of electronic and thermal Free Energies -366.933442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9987 0.2654 -1.6846 2.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0566 -50.6112 -48.8106 0.0489 -0.4406 0.0637

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