GENERAL INFO

Title: 000098088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
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: -425.954457610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7747 0.6121 -0.0620 1.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5551 -60.0586 -57.8030 1.1673 1.2385 -0.3152

JOB |

Energies

Energy Value Units
SCF Done: -425.954326023 Eh
Zero-point correction 0.208859 Eh
Thermal correction to Energy 0.218195 Eh
Thermal correction to Enthalpy 0.219139 Eh
Thermal correction to Gibbs Free Energy 0.175276 Eh
Sum of electronic and zero-point Energies -425.745467 Eh
Sum of electronic and thermal Energies -425.736131 Eh
Sum of electronic and thermal Enthalpies -425.735187 Eh
Sum of electronic and thermal Free Energies -425.779050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7626 -0.6383 0.1081 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0611 -60.1968 -57.8525 -1.6357 -1.4910 0.0136

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