GENERAL INFO

Title: 000098090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 1
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: -365.896152513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 2.2314 1.2829 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6338 -51.9292 -50.9529 -2.1512 1.5093 0.4456

JOB |

Energies

Energy Value Units
SCF Done: -365.896140659 Eh
Zero-point correction 0.186126 Eh
Thermal correction to Energy 0.195209 Eh
Thermal correction to Enthalpy 0.196154 Eh
Thermal correction to Gibbs Free Energy 0.151271 Eh
Sum of electronic and zero-point Energies -365.710015 Eh
Sum of electronic and thermal Energies -365.700931 Eh
Sum of electronic and thermal Enthalpies -365.699987 Eh
Sum of electronic and thermal Free Energies -365.744870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2258 2.2099 1.3184 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5080 -52.0860 -51.0663 -2.1775 1.3056 0.3923

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