GENERAL INFO

Title: 000020971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14657
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: -426.978756157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6367 0.3061 -0.1033 0.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4753 -62.0809 -69.4867 0.2129 1.0989 0.3847

JOB |

Energies

Energy Value Units
SCF Done: -426.978770869 Eh
Zero-point correction 0.217096 Eh
Thermal correction to Energy 0.226941 Eh
Thermal correction to Enthalpy 0.227886 Eh
Thermal correction to Gibbs Free Energy 0.182058 Eh
Sum of electronic and zero-point Energies -426.761675 Eh
Sum of electronic and thermal Energies -426.751829 Eh
Sum of electronic and thermal Enthalpies -426.750885 Eh
Sum of electronic and thermal Free Energies -426.796712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6315 0.3168 0.1020 0.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6533 -62.0969 -69.4842 -0.2861 1.0921 -0.3869

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