GENERAL INFO

Title: 000220820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133113
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: -363.497087000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1820 1.5786 -1.4012 5.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5078 -47.8192 -46.3534 -2.1133 1.6714 0.8240

JOB |

Energies

Energy Value Units
SCF Done: -363.497084463 Eh
Zero-point correction 0.141085 Eh
Thermal correction to Energy 0.148506 Eh
Thermal correction to Enthalpy 0.149450 Eh
Thermal correction to Gibbs Free Energy 0.109432 Eh
Sum of electronic and zero-point Energies -363.356000 Eh
Sum of electronic and thermal Energies -363.348579 Eh
Sum of electronic and thermal Enthalpies -363.347635 Eh
Sum of electronic and thermal Free Energies -363.387652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1590 1.5965 1.4642 5.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9578 -47.8554 -46.4358 2.4335 2.0680 -0.9007

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