GENERAL INFO

Title: 000241023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO
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: -363.538692845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0711 0.7213 -0.4643 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7541 -42.4805 -47.8185 3.2690 1.2642 2.3118

JOB |

Energies

Energy Value Units
SCF Done: -363.538692606 Eh
Zero-point correction 0.141388 Eh
Thermal correction to Energy 0.148889 Eh
Thermal correction to Enthalpy 0.149833 Eh
Thermal correction to Gibbs Free Energy 0.109799 Eh
Sum of electronic and zero-point Energies -363.397304 Eh
Sum of electronic and thermal Energies -363.389804 Eh
Sum of electronic and thermal Enthalpies -363.388860 Eh
Sum of electronic and thermal Free Energies -363.428894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0600 0.7690 -0.5069 5.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4676 -42.4745 -47.7944 3.2317 1.2134 2.2944

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