GENERAL INFO

Title: 000112469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24
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: -471.004307512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 0.0063 -0.0374 0.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3178 -79.6315 -77.5619 0.2661 0.0457 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -471.004302775 Eh
Zero-point correction 0.332351 Eh
Thermal correction to Energy 0.347521 Eh
Thermal correction to Enthalpy 0.348465 Eh
Thermal correction to Gibbs Free Energy 0.286621 Eh
Sum of electronic and zero-point Energies -470.671952 Eh
Sum of electronic and thermal Energies -470.656782 Eh
Sum of electronic and thermal Enthalpies -470.655838 Eh
Sum of electronic and thermal Free Energies -470.717682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 0.0062 -0.0373 0.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3122 -79.6359 -77.5619 0.2725 0.0484 -0.0154

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