GENERAL INFO

Title: 000107203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.167607893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3410 0.0789 -0.0279 0.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8487 -66.9899 -67.1241 -2.4066 -2.6865 -3.5249

JOB |

Energies

Energy Value Units
SCF Done: -428.167546195 Eh
Zero-point correction 0.237422 Eh
Thermal correction to Energy 0.249001 Eh
Thermal correction to Enthalpy 0.249945 Eh
Thermal correction to Gibbs Free Energy 0.198985 Eh
Sum of electronic and zero-point Energies -427.930124 Eh
Sum of electronic and thermal Energies -427.918545 Eh
Sum of electronic and thermal Enthalpies -427.917601 Eh
Sum of electronic and thermal Free Energies -427.968561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3459 -0.0480 0.0357 0.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7033 -68.8862 -65.5139 2.8864 1.8549 -3.2756

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