GENERAL INFO

Title: 000143016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75934
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: -426.954258554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 -0.0090 -0.1756 0.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5511 -70.0915 -62.1954 -1.7695 -0.6434 -3.6657

JOB |

Energies

Energy Value Units
SCF Done: -426.954258311 Eh
Zero-point correction 0.214394 Eh
Thermal correction to Energy 0.225637 Eh
Thermal correction to Enthalpy 0.226581 Eh
Thermal correction to Gibbs Free Energy 0.176605 Eh
Sum of electronic and zero-point Energies -426.739864 Eh
Sum of electronic and thermal Energies -426.728621 Eh
Sum of electronic and thermal Enthalpies -426.727677 Eh
Sum of electronic and thermal Free Energies -426.777654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6331 0.1951 -0.0254 0.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7062 -61.2253 -71.1262 0.2684 -1.7169 2.1531

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