GENERAL INFO

Title: 000020284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22
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: -431.758941620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0444 0.0261 -0.0610 0.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7683 -72.4745 -71.2292 -0.1621 0.2437 0.4509

JOB |

Energies

Energy Value Units
SCF Done: -431.758943582 Eh
Zero-point correction 0.306171 Eh
Thermal correction to Energy 0.319028 Eh
Thermal correction to Enthalpy 0.319972 Eh
Thermal correction to Gibbs Free Energy 0.266528 Eh
Sum of electronic and zero-point Energies -431.452772 Eh
Sum of electronic and thermal Energies -431.439916 Eh
Sum of electronic and thermal Enthalpies -431.438972 Eh
Sum of electronic and thermal Free Energies -431.492416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0446 0.0268 -0.0606 0.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7648 -72.4872 -71.2138 -0.1546 0.2398 0.4286

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