GENERAL INFO

Title: 000231194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O
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: -426.000452965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8642 2.7181 0.6044 4.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6049 -63.7924 -61.3737 7.2408 0.5561 -1.2918

JOB |

Energies

Energy Value Units
SCF Done: -426.000439511 Eh
Zero-point correction 0.207094 Eh
Thermal correction to Energy 0.217941 Eh
Thermal correction to Enthalpy 0.218885 Eh
Thermal correction to Gibbs Free Energy 0.171282 Eh
Sum of electronic and zero-point Energies -425.793346 Eh
Sum of electronic and thermal Energies -425.782498 Eh
Sum of electronic and thermal Enthalpies -425.781554 Eh
Sum of electronic and thermal Free Energies -425.829157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7442 -2.8692 -0.6594 4.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1311 -64.7370 -61.4013 -7.4889 -0.5782 -1.4170

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