GENERAL INFO

Title: 000255581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO
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: -364.698477495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5578 -1.1737 1.1777 2.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9039 -45.6185 -48.4662 -0.1682 3.6459 -0.1989

JOB |

Energies

Energy Value Units
SCF Done: -364.698460184 Eh
Zero-point correction 0.164051 Eh
Thermal correction to Energy 0.172239 Eh
Thermal correction to Enthalpy 0.173183 Eh
Thermal correction to Gibbs Free Energy 0.131575 Eh
Sum of electronic and zero-point Energies -364.534409 Eh
Sum of electronic and thermal Energies -364.526221 Eh
Sum of electronic and thermal Enthalpies -364.525277 Eh
Sum of electronic and thermal Free Energies -364.566885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5790 -1.1271 1.1951 2.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6287 -45.6718 -48.6129 0.1398 3.6924 -0.2626

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