GENERAL INFO

Title: 000154793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97413
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: -537.941858357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6799 2.9085 -0.7848 6.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8184 -64.3708 -74.4650 6.3633 0.2115 5.5270

JOB |

Energies

Energy Value Units
SCF Done: -537.941850657 Eh
Zero-point correction 0.193224 Eh
Thermal correction to Energy 0.204888 Eh
Thermal correction to Enthalpy 0.205832 Eh
Thermal correction to Gibbs Free Energy 0.156183 Eh
Sum of electronic and zero-point Energies -537.748626 Eh
Sum of electronic and thermal Energies -537.736963 Eh
Sum of electronic and thermal Enthalpies -537.736019 Eh
Sum of electronic and thermal Free Energies -537.785668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7040 2.7931 0.9988 6.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9962 -63.6259 -75.1393 -6.1773 -0.3976 -4.9975

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