GENERAL INFO

Title: 000295973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.903605168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7650 1.5130 1.0646 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9848 -46.1315 -47.5063 2.1895 -0.0049 -0.0488

JOB |

Energies

Energy Value Units
SCF Done: -365.903649586 Eh
Zero-point correction 0.186143 Eh
Thermal correction to Energy 0.195094 Eh
Thermal correction to Enthalpy 0.196039 Eh
Thermal correction to Gibbs Free Energy 0.152105 Eh
Sum of electronic and zero-point Energies -365.717507 Eh
Sum of electronic and thermal Energies -365.708555 Eh
Sum of electronic and thermal Enthalpies -365.707611 Eh
Sum of electronic and thermal Free Energies -365.751545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6144 -1.6021 1.0315 2.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5358 -46.4630 -47.7416 3.3903 -0.6446 0.3891

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