GENERAL INFO

Title: 000296910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189375
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: -425.976167513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1560 1.4505 1.3578 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2258 -62.8104 -58.8442 1.8778 2.4988 -1.5459

JOB |

Energies

Energy Value Units
SCF Done: -425.976185638 Eh
Zero-point correction 0.209528 Eh
Thermal correction to Energy 0.218621 Eh
Thermal correction to Enthalpy 0.219565 Eh
Thermal correction to Gibbs Free Energy 0.176499 Eh
Sum of electronic and zero-point Energies -425.766658 Eh
Sum of electronic and thermal Energies -425.757565 Eh
Sum of electronic and thermal Enthalpies -425.756620 Eh
Sum of electronic and thermal Free Energies -425.799686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1154 1.4646 1.3465 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3641 -62.9023 -58.8101 1.8804 2.4149 -1.5347

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