GENERAL INFO

Title: 000092776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59756
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: -585.116211620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4251 0.2658 0.0520 0.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6229 -92.7377 -91.8444 1.5731 1.7701 -1.2431

JOB |

Energies

Energy Value Units
SCF Done: -585.116261235 Eh
Zero-point correction 0.345947 Eh
Thermal correction to Energy 0.363594 Eh
Thermal correction to Enthalpy 0.364538 Eh
Thermal correction to Gibbs Free Energy 0.299350 Eh
Sum of electronic and zero-point Energies -584.770314 Eh
Sum of electronic and thermal Energies -584.752668 Eh
Sum of electronic and thermal Enthalpies -584.751723 Eh
Sum of electronic and thermal Free Energies -584.816911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -0.2709 -0.0403 0.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5978 -92.9089 -91.7320 -1.6794 -1.6850 -1.2047

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