GENERAL INFO

Title: 000019089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13097
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: -424.786984241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4281 -0.6847 1.1556 1.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4309 -54.3444 -63.4492 -0.4679 1.2524 0.2791

JOB |

Energies

Energy Value Units
SCF Done: -424.786976107 Eh
Zero-point correction 0.185866 Eh
Thermal correction to Energy 0.195793 Eh
Thermal correction to Enthalpy 0.196737 Eh
Thermal correction to Gibbs Free Energy 0.149194 Eh
Sum of electronic and zero-point Energies -424.601110 Eh
Sum of electronic and thermal Energies -424.591184 Eh
Sum of electronic and thermal Enthalpies -424.590239 Eh
Sum of electronic and thermal Free Energies -424.637782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3400 -0.6966 1.2502 1.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0708 -54.3266 -63.3908 -0.3978 1.4084 -0.4661

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