GENERAL INFO

Title: 000042978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -537.962798875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 3.0443 -2.1196 3.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4263 -71.9115 -73.3545 -1.0154 0.1781 -0.9900

JOB |

Energies

Energy Value Units
SCF Done: -537.962776580 Eh
Zero-point correction 0.192348 Eh
Thermal correction to Energy 0.204942 Eh
Thermal correction to Enthalpy 0.205887 Eh
Thermal correction to Gibbs Free Energy 0.151964 Eh
Sum of electronic and zero-point Energies -537.770428 Eh
Sum of electronic and thermal Energies -537.757834 Eh
Sum of electronic and thermal Enthalpies -537.756890 Eh
Sum of electronic and thermal Free Energies -537.810812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 3.7037 -0.0193 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5527 -70.6734 -73.8346 1.4479 -0.0238 0.0487

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