GENERAL INFO

Title: 000020127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15056
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: -426.953781515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -0.0200 0.0043 0.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1751 -70.9630 -61.4834 -1.4905 0.2228 -1.9798

JOB |

Energies

Energy Value Units
SCF Done: -426.953781182 Eh
Zero-point correction 0.214460 Eh
Thermal correction to Energy 0.225692 Eh
Thermal correction to Enthalpy 0.226636 Eh
Thermal correction to Gibbs Free Energy 0.176964 Eh
Sum of electronic and zero-point Energies -426.739321 Eh
Sum of electronic and thermal Energies -426.728090 Eh
Sum of electronic and thermal Enthalpies -426.727145 Eh
Sum of electronic and thermal Free Energies -426.776817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 0.0347 0.0486 0.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2261 -63.0612 -69.5333 0.7508 0.4235 -4.0798

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