GENERAL INFO

Title: ts-III-IVprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320154
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C27H19Al2Cl6N3NiO4
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -6257.17435144 Eh

Spin

S^2

S**2 before annihilation = 0.8209

JOB |

Energies

Energy Value Units
SCF Done: -6257.17435144 Eh

Energy Value Units
HF -6257.1743514 Eh

Spin

S^2

S**2 before annihilation = 0.8209

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5500 -27.8257 -6.4464 30.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.2301 -292.1493 -323.3556 -22.6018 25.5023 4.3844

JOB |

Energies

Energy Value Units
SCF Done: -6257.17435144 Eh
Zero-point correction 0.416568 Eh
Thermal correction to Energy 0.457993 Eh
Thermal correction to Enthalpy 0.458937 Eh
Thermal correction to Gibbs Free Energy 0.337296 Eh
Sum of electronic and zero-point Energies -6256.757784 Eh
Sum of electronic and thermal Energies -6256.716358 Eh
Sum of electronic and thermal Enthalpies -6256.715414 Eh
Sum of electronic and thermal Free Energies -6256.837056 Eh

Spin

S^2

S**2 before annihilation = 0.8209

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5500 -27.8257 -6.4464 30.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.2302 -292.1493 -323.3556 -22.6018 25.5023 4.3844

JOB |

Energies

Energy Value Units
SCF Done: -6257.17435144 Eh

Energy Value Units
HF -6257.1743514 Eh

Spin

S^2

S**2 before annihilation = 0.8210

JOB |

Energies

Energy Value Units
SCF Done: -6257.17435144 Eh

Energy Value Units
HF -6257.1743514 Eh

Spin

S^2

S**2 before annihilation = 0.8210

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