GENERAL INFO

Title: 000093071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59555
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: -432.947172508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -0.0483 -0.1378 0.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6749 -73.8647 -74.2079 0.2525 0.1151 0.2965

JOB |

Energies

Energy Value Units
SCF Done: -432.947172851 Eh
Zero-point correction 0.324736 Eh
Thermal correction to Energy 0.340150 Eh
Thermal correction to Enthalpy 0.341095 Eh
Thermal correction to Gibbs Free Energy 0.280830 Eh
Sum of electronic and zero-point Energies -432.622437 Eh
Sum of electronic and thermal Energies -432.607022 Eh
Sum of electronic and thermal Enthalpies -432.606078 Eh
Sum of electronic and thermal Free Energies -432.666343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0351 0.0514 0.1370 0.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6828 -73.8433 -74.2136 -0.2410 -0.1047 0.2968

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