GENERAL INFO

Title: 000110953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88738
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: -424.805731142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5186 -1.6314 -0.8620 2.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7752 -57.2823 -65.1641 -1.2685 -0.1209 -1.9747

JOB |

Energies

Energy Value Units
SCF Done: -424.805739713 Eh
Zero-point correction 0.184983 Eh
Thermal correction to Energy 0.195105 Eh
Thermal correction to Enthalpy 0.196049 Eh
Thermal correction to Gibbs Free Energy 0.150050 Eh
Sum of electronic and zero-point Energies -424.620757 Eh
Sum of electronic and thermal Energies -424.610635 Eh
Sum of electronic and thermal Enthalpies -424.609691 Eh
Sum of electronic and thermal Free Energies -424.655690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4814 1.6898 0.8127 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2494 -57.4715 -65.0460 1.1713 0.0225 -2.2517

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