GENERAL INFO

Title: 000080476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50614
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: -499.946149414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8921 2.0970 0.4017 3.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6120 -66.3407 -69.1890 -2.4955 0.2822 0.6175

JOB |

Energies

Energy Value Units
SCF Done: -499.946212841 Eh
Zero-point correction 0.189896 Eh
Thermal correction to Energy 0.200922 Eh
Thermal correction to Enthalpy 0.201866 Eh
Thermal correction to Gibbs Free Energy 0.152767 Eh
Sum of electronic and zero-point Energies -499.756317 Eh
Sum of electronic and thermal Energies -499.745291 Eh
Sum of electronic and thermal Enthalpies -499.744347 Eh
Sum of electronic and thermal Free Energies -499.793446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0056 -1.9726 0.0048 3.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7753 -65.6813 -69.3363 3.0367 -0.0454 0.0232

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