GENERAL INFO

Title: 000070308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.111992229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4514 0.4136 -2.7256 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3985 -74.6536 -72.2655 1.4652 5.1650 1.9045

JOB |

Energies

Energy Value Units
SCF Done: -502.111969825 Eh
Zero-point correction 0.218151 Eh
Thermal correction to Energy 0.230364 Eh
Thermal correction to Enthalpy 0.231308 Eh
Thermal correction to Gibbs Free Energy 0.179377 Eh
Sum of electronic and zero-point Energies -501.893819 Eh
Sum of electronic and thermal Energies -501.881606 Eh
Sum of electronic and thermal Enthalpies -501.880662 Eh
Sum of electronic and thermal Free Energies -501.932593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0971 -2.9046 0.2583 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4844 -73.6460 -74.9623 -3.7690 -0.0983 1.2898

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