GENERAL INFO

Title: 6-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270683
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO4
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.23668551 Eh

Spin

S^2

S**2 before annihilation = 2.0228

JOB |

Energies

Energy Value Units
SCF Done: -1576.23668551 Eh
Zero-point correction 0.133417 Eh
Thermal correction to Energy 0.148669 Eh
Thermal correction to Enthalpy 0.149613 Eh
Thermal correction to Gibbs Free Energy 0.088318 Eh
Sum of electronic and zero-point Energies -1576.103269 Eh
Sum of electronic and thermal Energies -1576.088017 Eh
Sum of electronic and thermal Enthalpies -1576.087072 Eh
Sum of electronic and thermal Free Energies -1576.148367 Eh

Spin

S^2

S**2 before annihilation = 2.0228

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1576.23668551 Eh

Energy Value Units
HF -1576.2366855 Eh

Spin

S^2

S**2 before annihilation = 2.0228

JOB |

Energies

Energy Value Units
SCF Done: -1576.23668551 Eh

Energy Value Units
HF -1576.2366855 Eh

Spin

S^2

S**2 before annihilation = 2.0228

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2127 3.6864 -1.5458 6.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3822 -101.7025 -115.2784 10.1467 0.4593 -2.3652

JOB |

Energies

Energy Value Units
SCF Done: -1576.23668551 Eh

Energy Value Units
HF -1576.2366855 Eh

Spin

S^2

S**2 before annihilation = 2.0228

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2127 3.6864 -1.5458 6.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3822 -101.7025 -115.2784 10.1467 0.4593 -2.3652

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