GENERAL INFO

Title: 000032069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -348.679779906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 0.1805 0.2821 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9500 -48.1416 -47.5004 0.0351 1.1756 -0.7652

JOB |

Energies

Energy Value Units
SCF Done: -348.679808385 Eh
Zero-point correction 0.174352 Eh
Thermal correction to Energy 0.182553 Eh
Thermal correction to Enthalpy 0.183498 Eh
Thermal correction to Gibbs Free Energy 0.142464 Eh
Sum of electronic and zero-point Energies -348.505456 Eh
Sum of electronic and thermal Energies -348.497255 Eh
Sum of electronic and thermal Enthalpies -348.496311 Eh
Sum of electronic and thermal Free Energies -348.537344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2541 -0.1178 -0.2620 2.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7831 -48.0321 -47.6540 0.0537 -1.2649 -0.8378

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