GENERAL INFO

Title: 000290659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182460
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: -425.976673232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5213 -0.1820 0.4862 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9562 -55.0118 -61.3403 -0.5344 -1.5518 -0.1460

JOB |

Energies

Energy Value Units
SCF Done: -425.976704309 Eh
Zero-point correction 0.210156 Eh
Thermal correction to Energy 0.219414 Eh
Thermal correction to Enthalpy 0.220359 Eh
Thermal correction to Gibbs Free Energy 0.175665 Eh
Sum of electronic and zero-point Energies -425.766549 Eh
Sum of electronic and thermal Energies -425.757290 Eh
Sum of electronic and thermal Enthalpies -425.756346 Eh
Sum of electronic and thermal Free Energies -425.801039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4395 -0.0931 0.7096 1.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2336 -55.2490 -61.7019 -0.5914 -2.5563 -1.2268

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