GENERAL INFO

Title: 000014257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9451
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: -432.949219425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0616 0.0006 0.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2970 -74.4946 -72.0866 -0.0008 -0.0042 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -432.949220932 Eh
Zero-point correction 0.325252 Eh
Thermal correction to Energy 0.340716 Eh
Thermal correction to Enthalpy 0.341660 Eh
Thermal correction to Gibbs Free Energy 0.281365 Eh
Sum of electronic and zero-point Energies -432.623969 Eh
Sum of electronic and thermal Energies -432.608505 Eh
Sum of electronic and thermal Enthalpies -432.607561 Eh
Sum of electronic and thermal Free Energies -432.667856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0617 0.0001 0.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2970 -74.4941 -72.0864 0.0003 0.0001 -0.0010

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