GENERAL INFO

Title: 000252330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24
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: -471.004742093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 0.0707 -0.0460 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7456 -79.5807 -78.8996 0.3467 -0.6273 0.1258

JOB |

Energies

Energy Value Units
SCF Done: -471.004737368 Eh
Zero-point correction 0.332415 Eh
Thermal correction to Energy 0.346781 Eh
Thermal correction to Enthalpy 0.347726 Eh
Thermal correction to Gibbs Free Energy 0.293203 Eh
Sum of electronic and zero-point Energies -470.672322 Eh
Sum of electronic and thermal Energies -470.657956 Eh
Sum of electronic and thermal Enthalpies -470.657012 Eh
Sum of electronic and thermal Free Energies -470.711534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 -0.0709 0.0462 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7503 -79.5737 -78.8979 -0.3464 0.6281 0.1223

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