GENERAL INFO

Title: 000013845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9752
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: -472.198084666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 0.0279 0.1192 0.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4269 -79.9758 -80.2047 -0.1245 0.3100 -0.6626

JOB |

Energies

Energy Value Units
SCF Done: -472.198048648 Eh
Zero-point correction 0.352475 Eh
Thermal correction to Energy 0.369421 Eh
Thermal correction to Enthalpy 0.370366 Eh
Thermal correction to Gibbs Free Energy 0.305561 Eh
Sum of electronic and zero-point Energies -471.845574 Eh
Sum of electronic and thermal Energies -471.828627 Eh
Sum of electronic and thermal Enthalpies -471.827683 Eh
Sum of electronic and thermal Free Energies -471.892488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 -0.0226 -0.1204 0.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4282 -79.9187 -80.2543 0.1405 -0.2987 -0.6474

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