GENERAL INFO

Title: 000188432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24
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: -432.945267835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0075 -0.0855 0.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0575 -74.2387 -74.0085 -0.4662 -0.1017 -0.2898

JOB |

Energies

Energy Value Units
SCF Done: -432.945280710 Eh
Zero-point correction 0.323677 Eh
Thermal correction to Energy 0.339043 Eh
Thermal correction to Enthalpy 0.339987 Eh
Thermal correction to Gibbs Free Energy 0.281570 Eh
Sum of electronic and zero-point Energies -432.621604 Eh
Sum of electronic and thermal Energies -432.606238 Eh
Sum of electronic and thermal Enthalpies -432.605294 Eh
Sum of electronic and thermal Free Energies -432.663711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.0120 -0.0851 0.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0671 -74.1967 -74.0378 -0.4499 0.1296 0.2995

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