GENERAL INFO

Title: 000077777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55588
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: -537.946694883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 -0.3782 -0.1741 0.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3537 -63.3675 -74.7249 7.1573 0.3729 -0.9707

JOB |

Energies

Energy Value Units
SCF Done: -537.946690998 Eh
Zero-point correction 0.193799 Eh
Thermal correction to Energy 0.205837 Eh
Thermal correction to Enthalpy 0.206781 Eh
Thermal correction to Gibbs Free Energy 0.154996 Eh
Sum of electronic and zero-point Energies -537.752892 Eh
Sum of electronic and thermal Energies -537.740854 Eh
Sum of electronic and thermal Enthalpies -537.739910 Eh
Sum of electronic and thermal Free Energies -537.791695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4972 -0.3905 -0.1575 0.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1416 -63.5899 -74.6165 7.0525 0.2343 -1.2170

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