GENERAL INFO

Title: 000094185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.804402771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6423 -0.8545 -1.1736 2.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6487 -56.5712 -62.0016 -0.4859 -2.0365 -2.5351

JOB |

Energies

Energy Value Units
SCF Done: -424.804377862 Eh
Zero-point correction 0.185544 Eh
Thermal correction to Energy 0.195491 Eh
Thermal correction to Enthalpy 0.196435 Eh
Thermal correction to Gibbs Free Energy 0.149322 Eh
Sum of electronic and zero-point Energies -424.618834 Eh
Sum of electronic and thermal Energies -424.608887 Eh
Sum of electronic and thermal Enthalpies -424.607943 Eh
Sum of electronic and thermal Free Energies -424.655056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5962 -0.7396 -1.3075 2.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3155 -56.0116 -62.4738 -0.2295 -2.1207 -1.7088

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