GENERAL INFO

Title: 000142640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76225
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: -424.780679479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5963 -1.3421 2.8639 3.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7456 -57.5585 -66.1859 1.4417 -1.6548 4.9638

JOB |

Energies

Energy Value Units
SCF Done: -424.780641939 Eh
Zero-point correction 0.187787 Eh
Thermal correction to Energy 0.196229 Eh
Thermal correction to Enthalpy 0.197173 Eh
Thermal correction to Gibbs Free Energy 0.155023 Eh
Sum of electronic and zero-point Energies -424.592854 Eh
Sum of electronic and thermal Energies -424.584413 Eh
Sum of electronic and thermal Enthalpies -424.583469 Eh
Sum of electronic and thermal Free Energies -424.625619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2144 0.8000 -2.8711 3.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1971 -56.0102 -66.0172 -1.3828 3.6900 2.9377

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