GENERAL INFO

Title: 000265112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.712938870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1526 1.5238 0.8170 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8706 -61.6441 -65.7098 5.7444 3.6567 -0.8307

JOB |

Energies

Energy Value Units
SCF Done: -498.712924525 Eh
Zero-point correction 0.166044 Eh
Thermal correction to Energy 0.176978 Eh
Thermal correction to Enthalpy 0.177922 Eh
Thermal correction to Gibbs Free Energy 0.129053 Eh
Sum of electronic and zero-point Energies -498.546881 Eh
Sum of electronic and thermal Energies -498.535946 Eh
Sum of electronic and thermal Enthalpies -498.535002 Eh
Sum of electronic and thermal Free Energies -498.583872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9872 -1.4052 1.4244 3.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7876 -61.7917 -67.5017 5.4718 -3.8468 1.4647

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