GENERAL INFO

Title: 000086544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58511
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: -472.197820910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0769 -0.0361 -0.1166 0.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3272 -80.8451 -80.2726 0.1871 -0.2383 -0.4889

JOB |

Energies

Energy Value Units
SCF Done: -472.197809191 Eh
Zero-point correction 0.352181 Eh
Thermal correction to Energy 0.369070 Eh
Thermal correction to Enthalpy 0.370014 Eh
Thermal correction to Gibbs Free Energy 0.306514 Eh
Sum of electronic and zero-point Energies -471.845628 Eh
Sum of electronic and thermal Energies -471.828740 Eh
Sum of electronic and thermal Enthalpies -471.827795 Eh
Sum of electronic and thermal Free Energies -471.891295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 0.0382 -0.1159 0.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3271 -80.8637 -80.2463 0.1775 0.2421 0.4764

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