GENERAL INFO

Title: 000012141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.926624669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0462 -2.5934 0.8974 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0673 -63.9986 -67.4513 -9.8845 7.0841 6.4094

JOB |

Energies

Energy Value Units
SCF Done: -499.926632080 Eh
Zero-point correction 0.190229 Eh
Thermal correction to Energy 0.201148 Eh
Thermal correction to Enthalpy 0.202092 Eh
Thermal correction to Gibbs Free Energy 0.151461 Eh
Sum of electronic and zero-point Energies -499.736403 Eh
Sum of electronic and thermal Energies -499.725484 Eh
Sum of electronic and thermal Enthalpies -499.724540 Eh
Sum of electronic and thermal Free Energies -499.775171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 -2.0501 -1.7021 2.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5420 -59.9469 -69.2805 6.1616 10.1276 -2.5688

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