GENERAL INFO

Title: 000289902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O
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: -386.620105825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 -0.6686 -1.1167 2.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6519 -51.4480 -53.5529 -2.8462 -4.1200 -1.4833

JOB |

Energies

Energy Value Units
SCF Done: -386.620108613 Eh
Zero-point correction 0.176768 Eh
Thermal correction to Energy 0.186826 Eh
Thermal correction to Enthalpy 0.187770 Eh
Thermal correction to Gibbs Free Energy 0.141029 Eh
Sum of electronic and zero-point Energies -386.443341 Eh
Sum of electronic and thermal Energies -386.433283 Eh
Sum of electronic and thermal Enthalpies -386.432339 Eh
Sum of electronic and thermal Free Energies -386.479080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0377 -0.6200 1.1140 2.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3661 -51.3420 -53.5040 2.5525 -3.9638 1.3788

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