GENERAL INFO

Title: 000143841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.286210903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 0.1902 0.0187 0.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5687 -66.4561 -74.7527 -0.8191 -2.4787 -0.5780

JOB |

Energies

Energy Value Units
SCF Done: -467.286201167 Eh
Zero-point correction 0.260553 Eh
Thermal correction to Energy 0.274637 Eh
Thermal correction to Enthalpy 0.275581 Eh
Thermal correction to Gibbs Free Energy 0.217688 Eh
Sum of electronic and zero-point Energies -467.025648 Eh
Sum of electronic and thermal Energies -467.011564 Eh
Sum of electronic and thermal Enthalpies -467.010620 Eh
Sum of electronic and thermal Free Energies -467.068513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 0.1893 0.0257 0.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4043 -66.4542 -74.9381 -0.7459 -2.3424 -0.4514

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