GENERAL INFO

Title: 000031234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.799157884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 -1.3358 -0.1486 1.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9359 -54.8448 -61.4694 -6.1545 -3.5721 -1.6319

JOB |

Energies

Energy Value Units
SCF Done: -424.799160058 Eh
Zero-point correction 0.186421 Eh
Thermal correction to Energy 0.196386 Eh
Thermal correction to Enthalpy 0.197330 Eh
Thermal correction to Gibbs Free Energy 0.149619 Eh
Sum of electronic and zero-point Energies -424.612739 Eh
Sum of electronic and thermal Energies -424.602775 Eh
Sum of electronic and thermal Enthalpies -424.601830 Eh
Sum of electronic and thermal Free Energies -424.649541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3088 -1.3241 -0.0883 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5746 -55.4826 -60.7021 6.2490 -2.4889 2.6721

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