GENERAL INFO

Title: 000231545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139974
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: -367.100871398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6092 2.4291 0.2904 3.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0599 -48.3725 -50.4458 -3.5603 -1.0665 0.1020

JOB |

Energies

Energy Value Units
SCF Done: -367.100829685 Eh
Zero-point correction 0.206834 Eh
Thermal correction to Energy 0.217730 Eh
Thermal correction to Enthalpy 0.218674 Eh
Thermal correction to Gibbs Free Energy 0.170264 Eh
Sum of electronic and zero-point Energies -366.893996 Eh
Sum of electronic and thermal Energies -366.883100 Eh
Sum of electronic and thermal Enthalpies -366.882156 Eh
Sum of electronic and thermal Free Energies -366.930565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3666 -1.1943 0.1769 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3933 -47.1338 -50.4358 0.7059 0.7981 -0.3957

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