GENERAL INFO

Title: /GeomOpt_wB97XD M86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197536
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C19H29Cl2NRu
Calculation type: Geometry optimization Minimum
Method(s): RHF RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1803.64496617 Eh

Energy Value Units
HF -1803.6449662 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.12315956 Eh

Energy Value Units
HF -1811.1231596 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.12315956 Eh

Energy Value Units
HF -1811.1231596 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.14681340 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.14681340 Eh
Zero-point correction 0.443507 Eh
Thermal correction to Energy 0.469915 Eh
Thermal correction to Enthalpy 0.470860 Eh
Thermal correction to Gibbs Free Energy 0.389279 Eh
Sum of electronic and zero-point Energies -1810.703306 Eh
Sum of electronic and thermal Energies -1810.676898 Eh
Sum of electronic and thermal Enthalpies -1810.675954 Eh
Sum of electronic and thermal Free Energies -1810.757534 Eh

IR spectrum

Selected frequency:

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