GENERAL INFO

Title: 000233917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138393
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: -425.932947814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 -1.1474 1.3216 1.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3357 -61.1805 -63.0070 1.4479 -2.7818 3.1648

JOB |

Energies

Energy Value Units
SCF Done: -425.932922628 Eh
Zero-point correction 0.206133 Eh
Thermal correction to Energy 0.216871 Eh
Thermal correction to Enthalpy 0.217815 Eh
Thermal correction to Gibbs Free Energy 0.171059 Eh
Sum of electronic and zero-point Energies -425.726789 Eh
Sum of electronic and thermal Energies -425.716052 Eh
Sum of electronic and thermal Enthalpies -425.715108 Eh
Sum of electronic and thermal Free Energies -425.761864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0665 1.3358 1.1333 1.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3470 -62.4434 -61.7095 1.7975 2.6247 -3.3453

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