GENERAL INFO

Title: 000150355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -386.685902467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4606 1.7511 0.3421 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7568 -51.2167 -59.5708 -7.3378 -0.9692 2.0225

JOB |

Energies

Energy Value Units
SCF Done: -386.685884276 Eh
Zero-point correction 0.175271 Eh
Thermal correction to Energy 0.186543 Eh
Thermal correction to Enthalpy 0.187487 Eh
Thermal correction to Gibbs Free Energy 0.137753 Eh
Sum of electronic and zero-point Energies -386.510613 Eh
Sum of electronic and thermal Energies -386.499342 Eh
Sum of electronic and thermal Enthalpies -386.498397 Eh
Sum of electronic and thermal Free Energies -386.548131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 1.7666 0.0584 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6757 -51.0447 -60.0665 7.1019 0.2168 -0.1274

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