GENERAL INFO

Title: 000041461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26
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: -472.196157707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.0446 0.0353 0.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9245 -80.6825 -80.5725 0.1510 0.3900 0.3900

JOB |

Energies

Energy Value Units
SCF Done: -472.196143734 Eh
Zero-point correction 0.351407 Eh
Thermal correction to Energy 0.368240 Eh
Thermal correction to Enthalpy 0.369184 Eh
Thermal correction to Gibbs Free Energy 0.306517 Eh
Sum of electronic and zero-point Energies -471.844737 Eh
Sum of electronic and thermal Energies -471.827903 Eh
Sum of electronic and thermal Enthalpies -471.826959 Eh
Sum of electronic and thermal Free Energies -471.889626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.0464 -0.0330 0.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9289 -80.6348 -80.6142 -0.1576 -0.3766 0.3995

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