GENERAL INFO

Title: 000139518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74355
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: -428.176051413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2582 0.2653 -0.1582 0.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2799 -63.6024 -71.9745 -0.1839 -0.0329 -0.5544

JOB |

Energies

Energy Value Units
SCF Done: -428.176052158 Eh
Zero-point correction 0.236634 Eh
Thermal correction to Energy 0.248776 Eh
Thermal correction to Enthalpy 0.249721 Eh
Thermal correction to Gibbs Free Energy 0.197845 Eh
Sum of electronic and zero-point Energies -427.939418 Eh
Sum of electronic and thermal Energies -427.927276 Eh
Sum of electronic and thermal Enthalpies -427.926332 Eh
Sum of electronic and thermal Free Energies -427.978207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 0.2621 0.1623 0.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2888 -63.6342 -71.9716 0.1680 -0.0348 0.6609

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