GENERAL INFO

Title: 000247473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -538.007944327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7446 0.1072 -0.0264 0.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3632 -71.6770 -74.5210 -1.4115 -3.4459 -7.0679

JOB |

Energies

Energy Value Units
SCF Done: -538.008008702 Eh
Zero-point correction 0.197592 Eh
Thermal correction to Energy 0.208029 Eh
Thermal correction to Enthalpy 0.208973 Eh
Thermal correction to Gibbs Free Energy 0.161655 Eh
Sum of electronic and zero-point Energies -537.810417 Eh
Sum of electronic and thermal Energies -537.799979 Eh
Sum of electronic and thermal Enthalpies -537.799035 Eh
Sum of electronic and thermal Free Energies -537.846354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7264 0.1863 -0.0661 0.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4338 -71.1910 -75.6578 -0.4460 -1.3249 7.2381

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