GENERAL INFO

Title: 000084654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54733
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: -424.797632512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6464 -1.3931 -0.2349 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7427 -49.6663 -64.0325 2.1190 1.5204 1.4398

JOB |

Energies

Energy Value Units
SCF Done: -424.797609529 Eh
Zero-point correction 0.185673 Eh
Thermal correction to Energy 0.195688 Eh
Thermal correction to Enthalpy 0.196632 Eh
Thermal correction to Gibbs Free Energy 0.150445 Eh
Sum of electronic and zero-point Energies -424.611936 Eh
Sum of electronic and thermal Energies -424.601922 Eh
Sum of electronic and thermal Enthalpies -424.600977 Eh
Sum of electronic and thermal Free Energies -424.647165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 1.5422 0.1883 1.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0205 -49.3649 -64.1069 1.4322 -0.9909 1.4240

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