GENERAL INFO

Title: 000188113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -585.156504677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1095 -0.0925 -0.0872 0.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7854 -92.0749 -95.0490 -0.4780 -0.9738 0.1600

JOB |

Energies

Energy Value Units
SCF Done: -585.156491371 Eh
Zero-point correction 0.350383 Eh
Thermal correction to Energy 0.365404 Eh
Thermal correction to Enthalpy 0.366348 Eh
Thermal correction to Gibbs Free Energy 0.311067 Eh
Sum of electronic and zero-point Energies -584.806108 Eh
Sum of electronic and thermal Energies -584.791088 Eh
Sum of electronic and thermal Enthalpies -584.790144 Eh
Sum of electronic and thermal Free Energies -584.845424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1487 0.0175 0.0770 0.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2892 -93.4780 -95.1473 0.7767 -0.5717 0.6677

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