GENERAL INFO

Title: 000140719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.137664476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.2682 -0.2156 5.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6466 -77.1688 -64.0116 -0.0004 -0.0008 1.0654

JOB |

Energies

Energy Value Units
SCF Done: -501.137664451 Eh
Zero-point correction 0.209182 Eh
Thermal correction to Energy 0.221611 Eh
Thermal correction to Enthalpy 0.222555 Eh
Thermal correction to Gibbs Free Energy 0.171014 Eh
Sum of electronic and zero-point Energies -500.928482 Eh
Sum of electronic and thermal Energies -500.916054 Eh
Sum of electronic and thermal Enthalpies -500.915110 Eh
Sum of electronic and thermal Free Energies -500.966651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.2677 -0.2279 5.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6466 -77.9199 -64.0133 -0.0001 0.0008 -1.0737

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