GENERAL INFO

Title: 000089432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58067
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: -585.107818921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3550 -0.3790 -0.0524 0.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5108 -92.2344 -97.0197 -0.4826 1.9862 2.3750

JOB |

Energies

Energy Value Units
SCF Done: -585.107828615 Eh
Zero-point correction 0.347820 Eh
Thermal correction to Energy 0.364779 Eh
Thermal correction to Enthalpy 0.365723 Eh
Thermal correction to Gibbs Free Energy 0.304688 Eh
Sum of electronic and zero-point Energies -584.760008 Eh
Sum of electronic and thermal Energies -584.743049 Eh
Sum of electronic and thermal Enthalpies -584.742105 Eh
Sum of electronic and thermal Free Energies -584.803141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 0.3761 -0.0468 0.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4876 -92.2124 -97.0858 -0.4803 -1.9259 -2.3376

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