GENERAL INFO

Title: 000144075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77481
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: -425.899160982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5387 0.5512 -0.3397 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3212 -56.2208 -62.4285 -1.0918 2.2774 2.5131

JOB |

Energies

Energy Value Units
SCF Done: -425.899185090 Eh
Zero-point correction 0.210540 Eh
Thermal correction to Energy 0.219295 Eh
Thermal correction to Enthalpy 0.220239 Eh
Thermal correction to Gibbs Free Energy 0.177890 Eh
Sum of electronic and zero-point Energies -425.688645 Eh
Sum of electronic and thermal Energies -425.679890 Eh
Sum of electronic and thermal Enthalpies -425.678946 Eh
Sum of electronic and thermal Free Energies -425.721295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5521 -0.4910 -0.3696 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2196 -55.9738 -62.6581 -0.7388 -2.3833 -2.1726

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