Title: | /L1 S6_L1_LS_FREQ |

Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254777 |

Program: | Gaussian 16 ES64L-G16RevB.01 |

Author: | Vidal, Daniel |

Formula: | C14H14Cl4FeN6O2 |

Calculation type: | Single point Structure |

Method(s): | UBLYP |

Temperature | 298.150 K |

Pressure | 1.00000 atm |

Charge / Multiplicity: | 1 2 |

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

SCF Done: | -4110.96968097 | Eh |

Zero-point correction | 0.278541 | Eh |

Thermal correction to Energy | 0.305017 | Eh |

Thermal correction to Enthalpy | 0.305961 | Eh |

Thermal correction to Gibbs Free Energy | 0.219321 | Eh |

Sum of electronic and zero-point Energies | -4110.691140 | Eh |

Sum of electronic and thermal Energies | -4110.664664 | Eh |

Sum of electronic and thermal Enthalpies | -4110.663720 | Eh |

Sum of electronic and thermal Free Energies | -4110.750360 | Eh |

Selected frequency:

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

-0.9021 | 0.9020 | -3.6902 | 3.9044 |

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

-174.9418 | -121.9374 | -160.3290 | 18.6386 | 7.2139 | 21.8198 |