GENERAL INFO

Title: 000270629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.055066425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8977 -1.3150 0.1232 5.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9776 -63.4000 -65.5950 -6.3543 0.6296 0.2858

JOB |

Energies

Energy Value Units
SCF Done: -464.055062491 Eh
Zero-point correction 0.215155 Eh
Thermal correction to Energy 0.225277 Eh
Thermal correction to Enthalpy 0.226221 Eh
Thermal correction to Gibbs Free Energy 0.180128 Eh
Sum of electronic and zero-point Energies -463.839907 Eh
Sum of electronic and thermal Energies -463.829785 Eh
Sum of electronic and thermal Enthalpies -463.828841 Eh
Sum of electronic and thermal Free Energies -463.874934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8709 -1.4092 -0.1467 5.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2217 -63.7827 -65.6017 6.9886 0.6973 -0.2956

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