GENERAL INFO

Title: 000168447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.838588090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7824 0.1577 0.7660 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9219 -47.1160 -57.3412 -1.1400 2.2751 0.1471

JOB |

Energies

Energy Value Units
SCF Done: -423.838587075 Eh
Zero-point correction 0.176715 Eh
Thermal correction to Energy 0.187300 Eh
Thermal correction to Enthalpy 0.188244 Eh
Thermal correction to Gibbs Free Energy 0.139790 Eh
Sum of electronic and zero-point Energies -423.661872 Eh
Sum of electronic and thermal Energies -423.651288 Eh
Sum of electronic and thermal Enthalpies -423.650343 Eh
Sum of electronic and thermal Free Energies -423.698797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 0.2873 0.7287 1.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4958 -47.1490 -57.1785 -0.4610 2.3639 -0.9842

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