GENERAL INFO

Title: 000103502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.234740053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2796 3.0462 0.3320 3.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4858 -74.6677 -64.4463 -9.0235 -0.6984 -1.2687

JOB |

Energies

Energy Value Units
SCF Done: -465.234740469 Eh
Zero-point correction 0.234692 Eh
Thermal correction to Energy 0.246931 Eh
Thermal correction to Enthalpy 0.247875 Eh
Thermal correction to Gibbs Free Energy 0.194806 Eh
Sum of electronic and zero-point Energies -465.000049 Eh
Sum of electronic and thermal Energies -464.987810 Eh
Sum of electronic and thermal Enthalpies -464.986866 Eh
Sum of electronic and thermal Free Energies -465.039934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3208 3.0402 -0.1993 3.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8984 -74.8062 -64.3486 9.3768 -0.2933 0.7310

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