GENERAL INFO

Title: 8-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256541
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
Calculation type: Geometry optimization Structure
Method(s): UB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1501.13596353 Eh

Energy Value Units
HF -1501.1359635 Eh

Spin

S^2

S**2 before annihilation = 0.1062

JOB |

Energies

Energy Value Units
SCF Done: -1501.13596353 Eh
Zero-point correction 0.131078 Eh
Thermal correction to Energy 0.145974 Eh
Thermal correction to Enthalpy 0.146918 Eh
Thermal correction to Gibbs Free Energy 0.087208 Eh
Sum of electronic and zero-point Energies -1501.004885 Eh
Sum of electronic and thermal Energies -1500.989990 Eh
Sum of electronic and thermal Enthalpies -1500.989046 Eh
Sum of electronic and thermal Free Energies -1501.048755 Eh

Spin

S^2

S**2 before annihilation = 0.1062

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.13596353 Eh

Spin

S^2

S**2 before annihilation = 0.1062

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1306 -0.0771 0.1758 0.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7350 -117.7973 -105.8853 -0.2568 -5.3425 -0.7165

JOB |

Energies

Energy Value Units
SCF Done: -1501.13596353 Eh

Spin

S^2

S**2 before annihilation = 0.1062

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1306 -0.0771 0.1758 0.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7350 -117.7974 -105.8853 -0.2568 -5.3425 -0.7165

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