GENERAL INFO

Title: 000268168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164603
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: -386.756514754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1575 1.0067 -1.0284 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3893 -52.6036 -53.7094 3.0851 -3.0902 0.8815

JOB |

Energies

Energy Value Units
SCF Done: -386.756501841 Eh
Zero-point correction 0.183286 Eh
Thermal correction to Energy 0.190722 Eh
Thermal correction to Enthalpy 0.191667 Eh
Thermal correction to Gibbs Free Energy 0.151735 Eh
Sum of electronic and zero-point Energies -386.573216 Eh
Sum of electronic and thermal Energies -386.565779 Eh
Sum of electronic and thermal Enthalpies -386.564835 Eh
Sum of electronic and thermal Free Energies -386.604767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1841 -0.9478 1.0020 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8325 -52.4681 -53.6394 -2.8859 3.0383 0.7910

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