GENERAL INFO

Title: 000253577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155634
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: -426.980140369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 -0.2921 0.0901 0.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4936 -62.3931 -69.3737 0.1240 -0.8188 0.5685

JOB |

Energies

Energy Value Units
SCF Done: -426.980141406 Eh
Zero-point correction 0.216570 Eh
Thermal correction to Energy 0.226047 Eh
Thermal correction to Enthalpy 0.226991 Eh
Thermal correction to Gibbs Free Energy 0.181294 Eh
Sum of electronic and zero-point Energies -426.763572 Eh
Sum of electronic and thermal Energies -426.754094 Eh
Sum of electronic and thermal Enthalpies -426.753150 Eh
Sum of electronic and thermal Free Energies -426.798847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3489 -0.2954 0.0911 0.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4894 -62.4236 -69.3345 0.1587 -0.9442 0.6578

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