GENERAL INFO

Title: 000029871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.942158089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0619 0.3667 -0.0432 0.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8568 -69.6795 -62.2564 -0.0637 0.6948 3.3663

JOB |

Energies

Energy Value Units
SCF Done: -426.942147433 Eh
Zero-point correction 0.214095 Eh
Thermal correction to Energy 0.225246 Eh
Thermal correction to Enthalpy 0.226191 Eh
Thermal correction to Gibbs Free Energy 0.176348 Eh
Sum of electronic and zero-point Energies -426.728052 Eh
Sum of electronic and thermal Energies -426.716901 Eh
Sum of electronic and thermal Enthalpies -426.715957 Eh
Sum of electronic and thermal Free Energies -426.765800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 0.3647 0.0477 0.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8629 -70.8784 -61.1080 -0.0520 0.6400 1.2182

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