GENERAL INFO

Title: 9-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291949
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1501.11462104 Eh

Spin

S^2

S**2 before annihilation = 2.0569

JOB |

Energies

Energy Value Units
SCF Done: -1501.11462104 Eh

Energy Value Units
HF -1501.114621 Eh

Spin

S^2

S**2 before annihilation = 2.0569

JOB |

Energies

Energy Value Units
SCF Done: -1501.11462104 Eh
Zero-point correction 0.127242 Eh
Thermal correction to Energy 0.143305 Eh
Thermal correction to Enthalpy 0.144249 Eh
Thermal correction to Gibbs Free Energy 0.079779 Eh
Sum of electronic and zero-point Energies -1500.987379 Eh
Sum of electronic and thermal Energies -1500.971316 Eh
Sum of electronic and thermal Enthalpies -1500.970372 Eh
Sum of electronic and thermal Free Energies -1501.034842 Eh

Spin

S^2

S**2 before annihilation = 2.0569

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.11462104 Eh

Energy Value Units
HF -1501.114621 Eh

Spin

S^2

S**2 before annihilation = 2.0569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0815 -0.0780 4.7126 11.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1172 -105.1651 -101.0631 -0.0642 2.7255 -0.1744

JOB |

Energies

Energy Value Units
SCF Done: -1501.11462104 Eh

Energy Value Units
HF -1501.114621 Eh

Spin

S^2

S**2 before annihilation = 2.0569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0815 -0.0780 4.7127 11.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1171 -105.1651 -101.0632 -0.0642 2.7255 -0.1744

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