GENERAL INFO

Title: 000011340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7298
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: -423.618416267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2505 1.9889 0.1598 3.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7294 -53.3136 -61.8914 5.9034 0.1335 -0.4881

JOB |

Energies

Energy Value Units
SCF Done: -423.618428041 Eh
Zero-point correction 0.162743 Eh
Thermal correction to Energy 0.172161 Eh
Thermal correction to Enthalpy 0.173105 Eh
Thermal correction to Gibbs Free Energy 0.128129 Eh
Sum of electronic and zero-point Energies -423.455685 Eh
Sum of electronic and thermal Energies -423.446267 Eh
Sum of electronic and thermal Enthalpies -423.445323 Eh
Sum of electronic and thermal Free Energies -423.490299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1118 -2.1415 0.0115 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4908 -53.9978 -61.8635 -6.0225 0.0470 0.0187

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