GENERAL INFO

Title: 000029073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22641
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: -585.132862340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3819 -0.0864 0.6667 0.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9094 -94.2654 -93.3300 0.0575 0.6002 1.4378

JOB |

Energies

Energy Value Units
SCF Done: -585.132896858 Eh
Zero-point correction 0.350015 Eh
Thermal correction to Energy 0.365373 Eh
Thermal correction to Enthalpy 0.366317 Eh
Thermal correction to Gibbs Free Energy 0.309941 Eh
Sum of electronic and zero-point Energies -584.782882 Eh
Sum of electronic and thermal Energies -584.767524 Eh
Sum of electronic and thermal Enthalpies -584.766580 Eh
Sum of electronic and thermal Free Energies -584.822956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3837 -0.0561 -0.6687 0.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9358 -94.1626 -93.4491 -0.1143 0.5416 -1.4921

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