GENERAL INFO

Title: 8-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304875
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1501.13599215 Eh

Spin

S^2

S**2 before annihilation = 0.1423

JOB |

Energies

Energy Value Units
SCF Done: -1501.13599215 Eh
Zero-point correction 0.130988 Eh
Thermal correction to Energy 0.145928 Eh
Thermal correction to Enthalpy 0.146872 Eh
Thermal correction to Gibbs Free Energy 0.086820 Eh
Sum of electronic and zero-point Energies -1501.005004 Eh
Sum of electronic and thermal Energies -1500.990064 Eh
Sum of electronic and thermal Enthalpies -1500.989120 Eh
Sum of electronic and thermal Free Energies -1501.049172 Eh

Spin

S^2

S**2 before annihilation = 0.1423

IR spectrum

Selected frequency:

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