GENERAL INFO

Title: 000138814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71782
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: -426.914749015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6622 0.0000 0.0429 0.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2314 -64.1359 -68.3673 -0.0001 -0.7426 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -426.914755098 Eh
Zero-point correction 0.216767 Eh
Thermal correction to Energy 0.225818 Eh
Thermal correction to Enthalpy 0.226763 Eh
Thermal correction to Gibbs Free Energy 0.183231 Eh
Sum of electronic and zero-point Energies -426.697988 Eh
Sum of electronic and thermal Energies -426.688937 Eh
Sum of electronic and thermal Enthalpies -426.687992 Eh
Sum of electronic and thermal Free Energies -426.731524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6626 0.0000 0.0369 0.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3052 -64.1359 -68.3808 -0.0001 -0.6979 -0.0002

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