GENERAL INFO

Title: 000141370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73405
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: -426.902951265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3290 0.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9248 -62.1212 -68.8826 0.0003 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -426.902951265 Eh
Zero-point correction 0.215950 Eh
Thermal correction to Energy 0.225267 Eh
Thermal correction to Enthalpy 0.226211 Eh
Thermal correction to Gibbs Free Energy 0.182153 Eh
Sum of electronic and zero-point Energies -426.687001 Eh
Sum of electronic and thermal Energies -426.677684 Eh
Sum of electronic and thermal Enthalpies -426.676740 Eh
Sum of electronic and thermal Free Energies -426.720798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3290 0.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9248 -62.1212 -68.8673 0.0000 -0.0001 0.0001

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