GENERAL INFO

Title: 000288172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24
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: -585.119199614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 -0.0467 -0.1500 0.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4020 -92.5133 -93.8329 0.7830 0.7596 -0.3989

JOB |

Energies

Energy Value Units
SCF Done: -585.119185161 Eh
Zero-point correction 0.349738 Eh
Thermal correction to Energy 0.364980 Eh
Thermal correction to Enthalpy 0.365924 Eh
Thermal correction to Gibbs Free Energy 0.310183 Eh
Sum of electronic and zero-point Energies -584.769447 Eh
Sum of electronic and thermal Energies -584.754206 Eh
Sum of electronic and thermal Enthalpies -584.753261 Eh
Sum of electronic and thermal Free Energies -584.809003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1697 0.0278 0.1524 0.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3000 -92.5662 -93.8807 -0.8501 -0.7846 -0.3646

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