GENERAL INFO

Title: 000270333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22
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: -431.733027875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1255 0.1583 -0.0624 0.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9972 -70.5655 -73.1640 0.4906 1.6903 -0.2397

JOB |

Energies

Energy Value Units
SCF Done: -431.733025348 Eh
Zero-point correction 0.301270 Eh
Thermal correction to Energy 0.316621 Eh
Thermal correction to Enthalpy 0.317565 Eh
Thermal correction to Gibbs Free Energy 0.256462 Eh
Sum of electronic and zero-point Energies -431.431756 Eh
Sum of electronic and thermal Energies -431.416405 Eh
Sum of electronic and thermal Enthalpies -431.415461 Eh
Sum of electronic and thermal Free Energies -431.476563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1220 -0.1625 -0.0587 0.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9770 -70.5837 -73.1774 0.4869 -1.6935 0.2143

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