GENERAL INFO

Title: 000101130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.613532885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9884 1.7870 0.1810 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2866 -56.4508 -61.7652 3.5033 1.0317 0.2298

JOB |

Energies

Energy Value Units
SCF Done: -423.613531946 Eh
Zero-point correction 0.164738 Eh
Thermal correction to Energy 0.173097 Eh
Thermal correction to Enthalpy 0.174042 Eh
Thermal correction to Gibbs Free Energy 0.131480 Eh
Sum of electronic and zero-point Energies -423.448794 Eh
Sum of electronic and thermal Energies -423.440435 Eh
Sum of electronic and thermal Enthalpies -423.439490 Eh
Sum of electronic and thermal Free Energies -423.482052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9982 1.7806 -0.1894 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4873 -56.5371 -61.7631 -3.2442 1.0272 -0.2447

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