GENERAL INFO

Title: 000028456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23053
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: -432.948199326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 0.0413 -0.0741 0.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1034 -74.4990 -73.5961 0.5092 0.1548 0.2236

JOB |

Energies

Energy Value Units
SCF Done: -432.948203444 Eh
Zero-point correction 0.323971 Eh
Thermal correction to Energy 0.339548 Eh
Thermal correction to Enthalpy 0.340492 Eh
Thermal correction to Gibbs Free Energy 0.279781 Eh
Sum of electronic and zero-point Energies -432.624233 Eh
Sum of electronic and thermal Energies -432.608656 Eh
Sum of electronic and thermal Enthalpies -432.607712 Eh
Sum of electronic and thermal Free Energies -432.668422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 -0.0413 -0.0724 0.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1127 -74.4944 -73.5885 0.5011 -0.1767 -0.2047

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