GENERAL INFO

Title: 000276875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174387
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: -426.012005228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9271 0.0005 -2.1387 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8692 -58.7055 -61.3847 0.0019 -5.8859 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -426.012004841 Eh
Zero-point correction 0.211854 Eh
Thermal correction to Energy 0.220337 Eh
Thermal correction to Enthalpy 0.221281 Eh
Thermal correction to Gibbs Free Energy 0.178981 Eh
Sum of electronic and zero-point Energies -425.800151 Eh
Sum of electronic and thermal Energies -425.791668 Eh
Sum of electronic and thermal Enthalpies -425.790724 Eh
Sum of electronic and thermal Free Energies -425.833024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9303 0.0000 2.1344 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1113 -58.7055 -61.3095 -0.0001 -5.9154 0.0000

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