GENERAL INFO

Title: 000087689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55709
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: -470.981470139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1730 0.4850 -0.4354 0.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2645 -78.3462 -77.0606 -0.8506 2.1450 1.3225

JOB |

Energies

Energy Value Units
SCF Done: -470.981515018 Eh
Zero-point correction 0.329784 Eh
Thermal correction to Energy 0.346021 Eh
Thermal correction to Enthalpy 0.346965 Eh
Thermal correction to Gibbs Free Energy 0.283951 Eh
Sum of electronic and zero-point Energies -470.651731 Eh
Sum of electronic and thermal Energies -470.635494 Eh
Sum of electronic and thermal Enthalpies -470.634550 Eh
Sum of electronic and thermal Free Energies -470.697564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 -0.5334 0.3770 0.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2482 -78.6433 -76.8236 1.1626 -2.1325 1.1637

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