GENERAL INFO

Title: 000258550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14
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: -426.962103313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 0.6655 -0.0823 1.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2408 -61.2285 -71.6620 0.8614 -0.2292 -0.3214

JOB |

Energies

Energy Value Units
SCF Done: -426.962107971 Eh
Zero-point correction 0.213234 Eh
Thermal correction to Energy 0.224762 Eh
Thermal correction to Enthalpy 0.225706 Eh
Thermal correction to Gibbs Free Energy 0.176059 Eh
Sum of electronic and zero-point Energies -426.748874 Eh
Sum of electronic and thermal Energies -426.737346 Eh
Sum of electronic and thermal Enthalpies -426.736402 Eh
Sum of electronic and thermal Free Energies -426.786049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 0.6653 0.0713 1.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2826 -61.2747 -71.6745 -0.9264 -0.1409 0.0416

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