GENERAL INFO

Title: 000265085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166907
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: -363.528166747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5971 3.7235 -0.0001 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7269 -46.1163 -52.0008 11.6882 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -363.528164373 Eh
Zero-point correction 0.138261 Eh
Thermal correction to Energy 0.147397 Eh
Thermal correction to Enthalpy 0.148341 Eh
Thermal correction to Gibbs Free Energy 0.104173 Eh
Sum of electronic and zero-point Energies -363.389904 Eh
Sum of electronic and thermal Energies -363.380767 Eh
Sum of electronic and thermal Enthalpies -363.379823 Eh
Sum of electronic and thermal Free Energies -363.423991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5464 -3.7448 0.0001 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4899 -46.7463 -52.0008 -11.6891 0.0002 0.0003

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