GENERAL INFO

Title: 000032479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.742191440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2108 -0.1525 -0.0360 0.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2251 -76.6325 -76.3291 -0.4364 -0.0955 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -469.742193569 Eh
Zero-point correction 0.305886 Eh
Thermal correction to Energy 0.321706 Eh
Thermal correction to Enthalpy 0.322650 Eh
Thermal correction to Gibbs Free Energy 0.261574 Eh
Sum of electronic and zero-point Energies -469.436308 Eh
Sum of electronic and thermal Energies -469.420487 Eh
Sum of electronic and thermal Enthalpies -469.419543 Eh
Sum of electronic and thermal Free Energies -469.480620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 0.1482 0.0381 0.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1703 -76.6563 -76.3286 0.4352 0.1054 -0.0389

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