GENERAL INFO

Title: 000281818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191667
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: -363.522248051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4760 -3.0155 -0.2661 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9730 -42.5967 -49.2325 -4.9763 5.1060 3.1982

JOB |

Energies

Energy Value Units
SCF Done: -363.522244244 Eh
Zero-point correction 0.141258 Eh
Thermal correction to Energy 0.149016 Eh
Thermal correction to Enthalpy 0.149960 Eh
Thermal correction to Gibbs Free Energy 0.108450 Eh
Sum of electronic and zero-point Energies -363.380987 Eh
Sum of electronic and thermal Energies -363.373229 Eh
Sum of electronic and thermal Enthalpies -363.372285 Eh
Sum of electronic and thermal Free Energies -363.413795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 -3.0640 -0.0041 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7630 -42.4445 -50.0932 -4.2523 5.5518 3.1658

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