GENERAL INFO

Title: ts-71-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270678
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.19688131 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1576.19688131 Eh
Zero-point correction 0.133611 Eh
Thermal correction to Energy 0.148602 Eh
Thermal correction to Enthalpy 0.149546 Eh
Thermal correction to Gibbs Free Energy 0.089810 Eh
Sum of electronic and zero-point Energies -1576.063271 Eh
Sum of electronic and thermal Energies -1576.048280 Eh
Sum of electronic and thermal Enthalpies -1576.047335 Eh
Sum of electronic and thermal Free Energies -1576.107071 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1576.19688131 Eh

Energy Value Units
HF -1576.1968813 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1576.19688131 Eh

Energy Value Units
HF -1576.1968813 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6680 2.8021 1.3845 6.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9554 -100.6594 -115.6975 -4.1045 -3.6412 1.9262

JOB |

Energies

Energy Value Units
SCF Done: -1576.19688131 Eh

Energy Value Units
HF -1576.1968813 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6680 2.8021 1.3845 6.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9554 -100.6594 -115.6975 -4.1045 -3.6412 1.9262

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