GENERAL INFO

Title: 000219474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.083702735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 1.5377 0.0288 1.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9941 -67.1436 -74.6066 -1.9676 0.1201 2.6876

JOB |

Energies

Energy Value Units
SCF Done: -502.083709252 Eh
Zero-point correction 0.216617 Eh
Thermal correction to Energy 0.229633 Eh
Thermal correction to Enthalpy 0.230577 Eh
Thermal correction to Gibbs Free Energy 0.175894 Eh
Sum of electronic and zero-point Energies -501.867092 Eh
Sum of electronic and thermal Energies -501.854076 Eh
Sum of electronic and thermal Enthalpies -501.853132 Eh
Sum of electronic and thermal Free Energies -501.907815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 -1.4715 0.2118 1.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7328 -66.7634 -75.1748 1.7307 -0.5323 1.3268

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