Title: | 000109167 |

Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85533 |

Program: | Gaussian 09 EM64L-G09RevD.01 |

Author: | Central, ioChem-BD |

Formula: | C 15 H 24 O 1 |

Calculation type: | Geometry optimization Minimum |

Method(s): | RPBEPBE |

Temperature | 298.150 K |

Pressure | 1.00000 atm |

Charge / Multiplicity: | 0 1 |

Full point group | C1 | NOp | 1 |

Energy | Value | Units |
---|---|---|

SCF Done: | -660.265632861 | Eh |

X | Y | Z | Total |
---|---|---|---|

-0.1240 | -2.6949 | 0.8455 | 2.8272 |

XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|

-96.4484 | -103.7601 | -96.5432 | 10.1607 | -2.0697 | 0.1603 |

Energy | Value | Units |
---|---|---|

SCF Done: | -660.265604548 | Eh |

Zero-point correction | 0.349226 | Eh |

Thermal correction to Energy | 0.367971 | Eh |

Thermal correction to Enthalpy | 0.368916 | Eh |

Thermal correction to Gibbs Free Energy | 0.302839 | Eh |

Sum of electronic and zero-point Energies | -659.916379 | Eh |

Sum of electronic and thermal Energies | -659.897633 | Eh |

Sum of electronic and thermal Enthalpies | -659.896689 | Eh |

Sum of electronic and thermal Free Energies | -659.962765 | Eh |

Selected frequency :

X | Y | Z | Total |
---|---|---|---|

0.0413 | -2.7544 | -0.6347 | 2.8269 |

XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|

-97.0352 | -103.5088 | -96.4773 | -10.4625 | -1.2592 | 0.6573 |