GENERAL INFO

Title: 000258617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160860
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: -425.969470424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6246 -0.6598 -1.5061 2.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2598 -59.3061 -61.5304 4.7017 4.2140 -1.8871

JOB |

Energies

Energy Value Units
SCF Done: -425.969514036 Eh
Zero-point correction 0.210431 Eh
Thermal correction to Energy 0.219601 Eh
Thermal correction to Enthalpy 0.220545 Eh
Thermal correction to Gibbs Free Energy 0.176600 Eh
Sum of electronic and zero-point Energies -425.759083 Eh
Sum of electronic and thermal Energies -425.749913 Eh
Sum of electronic and thermal Enthalpies -425.748969 Eh
Sum of electronic and thermal Free Energies -425.792915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4955 0.8779 1.5288 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6556 -60.7078 -61.6156 -5.2453 -3.9379 -2.4616

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